REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2v47_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.047 52.037 0.017 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 V N -0.676 119.257 119.914 0.031 0.000 3.598 3 V HA -0.195 3.925 4.120 0.000 0.000 0.514 3 V C -0.015 176.084 176.094 0.009 0.000 0.682 3 V CA 1.331 63.654 62.300 0.039 0.000 2.068 3 V CB -0.383 31.460 31.823 0.032 0.000 2.488 3 V HN 0.893 nan 8.190 nan 0.000 0.512 4 K N 2.694 123.088 120.400 -0.010 0.000 2.270 4 K HA 0.779 5.099 4.320 0.000 0.000 0.255 4 K C -0.763 175.666 176.600 -0.285 0.000 0.936 4 K CA -1.090 55.108 56.287 -0.149 0.000 0.809 4 K CB 2.193 34.583 32.500 -0.183 0.000 1.131 4 K HN 0.540 nan 8.250 nan 0.000 0.427 5 K N 1.226 121.420 120.400 -0.343 0.000 2.258 5 K HA 0.582 4.902 4.320 0.000 0.000 0.236 5 K C -0.934 175.321 176.600 -0.575 0.000 1.008 5 K CA -0.554 55.554 56.287 -0.298 0.000 0.869 5 K CB 0.731 33.182 32.500 -0.082 0.000 1.171 5 K HN 0.280 nan 8.250 nan 0.000 0.447 6 F N 0.206 120.123 119.950 -0.055 0.000 2.520 6 F HA 0.411 4.938 4.527 0.000 0.000 0.322 6 F C 0.235 175.951 175.800 -0.140 0.000 1.103 6 F CA -1.030 56.909 58.000 -0.101 0.000 0.926 6 F CB 1.675 40.547 39.000 -0.214 0.000 1.154 6 F HN 0.169 nan 8.300 nan 0.000 0.453 7 K N 5.381 125.824 120.400 0.072 0.000 2.336 7 K HA 0.147 4.467 4.320 0.000 0.000 0.290 7 K C -2.088 174.483 176.600 -0.048 0.000 1.067 7 K CA -1.573 54.739 56.287 0.042 0.000 0.962 7 K CB 0.341 32.913 32.500 0.120 0.000 1.008 7 K HN 0.249 nan 8.250 nan 0.000 0.467 8 P HA -0.175 nan 4.420 nan 0.000 0.140 8 P C -0.939 176.290 177.300 -0.118 0.000 0.817 8 P CA 0.808 63.786 63.100 -0.203 0.000 1.248 8 P CB -0.765 30.816 31.700 -0.199 0.000 1.542 9 Y N 0.576 120.869 120.300 -0.012 0.000 2.756 9 Y HA 0.536 5.086 4.550 0.000 0.000 0.300 9 Y C 0.359 176.246 175.900 -0.022 0.000 1.113 9 Y CA -0.823 57.271 58.100 -0.011 0.000 1.291 9 Y CB 0.140 38.606 38.460 0.009 0.000 1.175 9 Y HN 0.242 nan 8.280 nan 0.000 0.534 10 T N 0.588 115.140 114.554 -0.004 0.000 4.249 10 T HA 0.141 4.491 4.350 0.000 0.000 0.374 10 T C -3.476 171.175 174.700 -0.083 0.000 0.858 10 T CA -1.125 60.975 62.100 -0.001 0.000 0.976 10 T CB 1.013 69.904 68.868 0.039 0.000 1.224 10 T HN 0.049 nan 8.240 nan 0.000 0.447 11 P HA 0.160 nan 4.420 nan 0.000 0.264 11 P C 0.446 177.709 177.300 -0.061 0.000 1.179 11 P CA 1.617 64.675 63.100 -0.070 0.000 0.763 11 P CB 0.509 32.196 31.700 -0.022 0.000 0.806 12 S N 0.682 116.348 115.700 -0.056 0.000 3.990 12 S HA -0.174 4.296 4.470 0.000 0.000 0.346 12 S C 0.361 174.881 174.600 -0.134 0.000 1.030 12 S CA 0.751 58.925 58.200 -0.043 0.000 1.011 12 S CB -2.212 60.966 63.200 -0.036 0.000 0.863 12 S HN 0.813 nan 8.310 nan 0.000 0.485 13 R N -0.884 119.497 120.500 -0.198 0.000 2.452 13 R HA 0.294 4.634 4.340 0.000 0.000 0.087 13 R C 0.647 176.759 176.300 -0.313 0.000 0.511 13 R CA 0.710 56.608 56.100 -0.337 0.000 0.736 13 R CB -0.445 29.602 30.300 -0.422 0.000 1.019 13 R HN 0.468 nan 8.270 nan 0.000 0.551 14 R N -0.109 120.213 120.500 -0.297 0.000 1.963 14 R HA 0.262 4.602 4.340 0.000 0.000 0.193 14 R C 0.838 176.939 176.300 -0.331 0.000 1.437 14 R CA 1.830 57.657 56.100 -0.455 0.000 1.176 14 R CB -0.903 28.871 30.300 -0.877 0.000 0.864 14 R HN 0.060 nan 8.270 nan 0.000 0.495 15 F N 1.180 121.117 119.950 -0.022 0.000 2.641 15 F HA 0.126 4.653 4.527 0.000 0.000 0.298 15 F C 1.309 177.120 175.800 0.017 0.000 1.146 15 F CA 0.082 58.082 58.000 -0.001 0.000 1.464 15 F CB -0.800 38.191 39.000 -0.015 0.000 1.101 15 F HN 0.133 nan 8.300 nan 0.000 0.585 16 M N 2.143 121.828 119.600 0.141 0.000 2.251 16 M HA 0.117 4.597 4.480 0.000 0.000 0.343 16 M C -0.078 176.369 176.300 0.245 0.000 1.245 16 M CA 0.731 56.083 55.300 0.086 0.000 1.061 16 M CB 0.358 32.885 32.600 -0.122 0.000 1.723 16 M HN 0.237 nan 8.290 nan 0.000 0.449 17 T N 2.479 117.183 114.554 0.249 0.000 3.032 17 T HA 0.612 4.962 4.350 0.000 0.000 0.312 17 T C -0.936 173.945 174.700 0.302 0.000 1.078 17 T CA -0.977 61.326 62.100 0.337 0.000 1.028 17 T CB 1.436 70.410 68.868 0.177 0.000 1.091 17 T HN 0.500 nan 8.240 nan 0.000 0.457 18 V N 2.190 122.331 119.914 0.378 0.000 2.769 18 V HA 0.839 4.959 4.120 0.000 0.000 0.312 18 V C 0.866 177.120 176.094 0.268 0.000 1.058 18 V CA -0.677 61.825 62.300 0.337 0.000 0.952 18 V CB 1.735 33.827 31.823 0.448 0.000 1.019 18 V HN 1.371 nan 8.190 nan 0.000 0.445 19 A N 2.899 125.877 122.820 0.264 0.000 2.406 19 A HA 0.254 4.574 4.320 0.000 0.000 0.243 19 A C 0.201 177.904 177.584 0.198 0.000 1.082 19 A CA -0.068 52.049 52.037 0.133 0.000 0.786 19 A CB 0.091 19.080 19.000 -0.018 0.000 1.029 19 A HN 0.881 nan 8.150 nan 0.000 0.495 20 D N -0.549 119.890 120.400 0.065 0.000 2.341 20 D HA 0.321 4.961 4.640 0.000 0.000 0.245 20 D C -0.278 176.034 176.300 0.021 0.000 1.106 20 D CA 0.133 54.218 54.000 0.142 0.000 0.905 20 D CB 0.451 41.287 40.800 0.060 0.000 1.202 20 D HN 0.288 nan 8.370 nan 0.000 0.426 21 F N 0.658 120.628 119.950 0.034 0.000 2.463 21 F HA -0.034 4.493 4.527 0.000 0.000 0.271 21 F C 2.494 178.309 175.800 0.025 0.000 0.888 21 F CA 0.749 58.771 58.000 0.037 0.000 1.149 21 F CB -1.195 37.814 39.000 0.015 0.000 1.071 21 F HN 0.549 nan 8.300 nan 0.000 0.802 22 S N 0.886 116.725 115.700 0.231 0.000 2.443 22 S HA -0.443 4.027 4.470 0.000 0.000 0.501 22 S C 0.913 175.566 174.600 0.089 0.000 1.004 22 S CA 2.159 60.429 58.200 0.118 0.000 3.025 22 S CB -1.803 61.444 63.200 0.080 0.000 2.164 22 S HN 0.538 nan 8.310 nan 0.000 0.526 23 E N 1.793 122.032 120.200 0.065 0.000 2.614 23 E HA 0.271 4.621 4.350 0.000 0.000 0.321 23 E C -0.105 176.524 176.600 0.047 0.000 1.354 23 E CA -0.026 56.399 56.400 0.042 0.000 1.469 23 E CB -0.239 29.475 29.700 0.023 0.000 1.197 23 E HN 0.460 nan 8.360 nan 0.000 0.497 24 I N 2.047 122.660 120.570 0.072 0.000 2.998 24 I HA -0.010 4.160 4.170 0.000 0.000 0.338 24 I C 0.590 176.746 176.117 0.065 0.000 1.413 24 I CA 0.142 61.495 61.300 0.088 0.000 0.880 24 I CB -0.370 37.730 38.000 0.166 0.000 2.051 24 I HN 0.148 nan 8.210 nan 0.000 0.561 25 T N 3.618 118.192 114.554 0.034 0.000 3.530 25 T HA -0.273 4.077 4.350 0.000 0.000 0.365 25 T C 0.847 175.559 174.700 0.020 0.000 0.763 25 T CA 1.461 63.569 62.100 0.013 0.000 1.822 25 T CB -1.299 67.564 68.868 -0.008 0.000 1.832 25 T HN 0.757 nan 8.240 nan 0.000 0.684 26 K N -0.578 119.842 120.400 0.033 0.000 3.421 26 K HA -0.196 4.124 4.320 0.000 0.000 0.268 26 K C 0.573 177.189 176.600 0.026 0.000 0.840 26 K CA 1.641 57.946 56.287 0.030 0.000 0.627 26 K CB -2.284 30.227 32.500 0.017 0.000 1.561 26 K HN 0.550 nan 8.250 nan 0.000 0.458 27 T N -1.504 113.073 114.554 0.039 0.000 3.412 27 T HA 0.160 4.510 4.350 0.000 0.000 0.193 27 T C 0.665 175.394 174.700 0.049 0.000 0.810 27 T CA 0.921 63.045 62.100 0.041 0.000 1.910 27 T CB 0.257 69.152 68.868 0.045 0.000 1.974 27 T HN 0.631 nan 8.240 nan 0.000 0.443 28 E N -0.497 119.747 120.200 0.073 0.000 3.899 28 E HA -0.100 4.250 4.350 0.000 0.000 0.148 28 E C -2.174 174.474 176.600 0.080 0.000 0.913 28 E CA 0.716 57.160 56.400 0.073 0.000 2.802 28 E CB -1.964 27.756 29.700 0.032 0.000 1.466 28 E HN 0.492 nan 8.360 nan 0.000 0.652 29 P HA 0.034 nan 4.420 nan 0.000 0.259 29 P C -0.823 176.528 177.300 0.085 0.000 1.635 29 P CA 0.449 63.587 63.100 0.062 0.000 1.199 29 P CB -0.070 31.658 31.700 0.046 0.000 1.850 30 E N 1.895 122.157 120.200 0.103 0.000 3.025 30 E HA -0.160 4.190 4.350 0.000 0.000 0.248 30 E C 0.572 177.246 176.600 0.124 0.000 0.938 30 E CA 0.689 57.168 56.400 0.133 0.000 0.958 30 E CB 0.089 29.837 29.700 0.080 0.000 0.898 30 E HN 0.290 nan 8.360 nan 0.000 0.537 31 K N 2.893 123.419 120.400 0.210 0.000 2.405 31 K HA -0.073 4.247 4.320 0.000 0.000 0.276 31 K C 0.593 177.250 176.600 0.095 0.000 1.099 31 K CA 0.275 56.664 56.287 0.170 0.000 1.120 31 K CB 0.240 32.886 32.500 0.242 0.000 0.877 31 K HN 0.407 nan 8.250 nan 0.000 0.472 32 S N 4.239 119.964 115.700 0.042 0.000 2.550 32 S HA 0.057 4.527 4.470 0.000 0.000 0.226 32 S C 1.072 175.665 174.600 -0.012 0.000 1.418 32 S CA 0.603 58.804 58.200 0.001 0.000 1.057 32 S CB -0.233 62.968 63.200 0.001 0.000 0.743 32 S HN 0.719 nan 8.310 nan 0.000 0.458 33 L N -1.435 119.775 121.223 -0.022 0.000 4.438 33 L HA -0.247 4.093 4.340 0.000 0.000 0.053 33 L C 0.891 177.729 176.870 -0.054 0.000 3.682 33 L CA 1.575 56.395 54.840 -0.033 0.000 1.233 33 L CB -1.816 40.226 42.059 -0.028 0.000 3.182 33 L HN 0.575 nan 8.230 nan 0.000 0.885 34 V N 3.067 122.949 119.914 -0.054 0.000 2.458 34 V HA 0.195 4.315 4.120 0.000 0.000 0.287 34 V C 0.387 176.378 176.094 -0.173 0.000 1.009 34 V CA 0.669 62.911 62.300 -0.096 0.000 1.091 34 V CB -0.443 31.351 31.823 -0.049 0.000 0.960 34 V HN 0.523 nan 8.190 nan 0.000 0.476 35 K N 4.890 125.165 120.400 -0.210 0.000 2.672 35 K HA -0.124 4.196 4.320 0.000 0.000 0.595 35 K C -2.748 173.753 176.600 -0.164 0.000 2.575 35 K CA 0.426 56.550 56.287 -0.273 0.000 1.990 35 K CB -0.965 31.214 32.500 -0.535 0.000 2.751 35 K HN 0.629 nan 8.250 nan 0.000 0.150 36 P HA 0.436 nan 4.420 nan 0.000 0.292 36 P C -0.751 176.535 177.300 -0.025 0.000 1.308 36 P CA -0.813 62.210 63.100 -0.127 0.000 0.933 36 P CB 1.155 32.797 31.700 -0.097 0.000 1.217 37 L N 1.128 122.391 121.223 0.067 0.000 2.375 37 L HA 0.434 4.774 4.340 0.000 0.000 0.268 37 L C 1.117 178.041 176.870 0.089 0.000 1.058 37 L CA -1.042 53.850 54.840 0.087 0.000 0.803 37 L CB 0.980 43.117 42.059 0.131 0.000 1.212 37 L HN 0.394 nan 8.230 nan 0.000 0.451 38 K N 3.154 123.580 120.400 0.044 0.000 2.351 38 K HA 0.007 4.327 4.320 0.000 0.000 0.287 38 K C -0.107 176.510 176.600 0.029 0.000 1.068 38 K CA -0.033 56.273 56.287 0.033 0.000 0.998 38 K CB 0.311 32.819 32.500 0.012 0.000 0.968 38 K HN 0.424 nan 8.250 nan 0.000 0.464 39 K N 3.210 123.639 120.400 0.049 0.000 2.350 39 K HA 0.038 4.358 4.320 0.000 0.000 0.279 39 K C -0.814 175.779 176.600 -0.012 0.000 1.027 39 K CA -0.058 56.231 56.287 0.004 0.000 0.969 39 K CB 0.772 33.301 32.500 0.048 0.000 0.954 39 K HN 0.394 nan 8.250 nan 0.000 0.474 40 T N 3.336 117.865 114.554 -0.041 0.000 2.727 40 T HA 0.228 4.578 4.350 0.000 0.000 0.298 40 T C 0.324 175.013 174.700 -0.019 0.000 0.942 40 T CA -0.483 61.600 62.100 -0.028 0.000 0.997 40 T CB 1.126 69.973 68.868 -0.035 0.000 0.917 40 T HN 0.773 nan 8.240 nan 0.000 0.487 41 G N 1.551 110.349 108.800 -0.004 0.000 2.683 41 G HA2 0.556 4.516 3.960 0.000 0.000 0.260 41 G HA3 0.556 4.516 3.960 0.000 0.000 0.260 41 G C 0.218 175.119 174.900 0.001 0.000 1.238 41 G CA -0.049 45.054 45.100 0.005 0.000 0.934 41 G HN 1.091 nan 8.290 nan 0.000 0.534 42 G N -1.256 107.549 108.800 0.008 0.000 2.542 42 G HA2 0.399 4.359 3.960 0.000 0.000 0.391 42 G HA3 0.399 4.359 3.960 0.000 0.000 0.391 42 G C -0.135 174.770 174.900 0.008 0.000 1.551 42 G CA -0.146 44.957 45.100 0.004 0.000 0.946 42 G HN 1.025 nan 8.290 nan 0.000 0.662 43 R N 0.845 121.350 120.500 0.009 0.000 2.507 43 R HA 0.321 4.661 4.340 0.000 0.000 0.298 43 R C 0.952 177.252 176.300 0.000 0.000 0.999 43 R CA 0.464 56.570 56.100 0.010 0.000 1.082 43 R CB -0.189 30.120 30.300 0.016 0.000 1.246 43 R HN 0.562 nan 8.270 nan 0.000 0.553 44 N N -0.677 118.020 118.700 -0.004 0.000 2.946 44 N HA 0.102 4.842 4.740 0.000 0.000 0.245 44 N C -0.172 175.333 175.510 -0.007 0.000 1.492 44 N CA 0.503 53.549 53.050 -0.006 0.000 1.365 44 N CB 0.172 38.653 38.487 -0.010 0.000 0.872 44 N HN 0.193 nan 8.380 nan 0.000 0.966 45 N N -0.492 118.203 118.700 -0.008 0.000 3.186 45 N HA -0.019 4.721 4.740 0.000 0.000 0.282 45 N C -1.345 174.159 175.510 -0.009 0.000 1.349 45 N CA 0.014 53.058 53.050 -0.010 0.000 1.202 45 N CB 0.985 39.466 38.487 -0.009 0.000 2.987 45 N HN 0.167 nan 8.380 nan 0.000 1.046 46 Q N 0.986 120.781 119.800 -0.008 0.000 2.721 46 Q HA 0.747 5.087 4.340 0.000 0.000 0.257 46 Q C 0.270 176.267 176.000 -0.005 0.000 1.070 46 Q CA 0.217 56.015 55.803 -0.007 0.000 0.910 46 Q CB 0.836 29.569 28.738 -0.008 0.000 1.163 46 Q HN 0.978 nan 8.270 nan 0.000 0.501 47 G N 0.192 108.989 108.800 -0.005 0.000 2.145 47 G HA2 -0.164 3.796 3.960 0.000 0.000 0.203 47 G HA3 -0.164 3.796 3.960 0.000 0.000 0.203 47 G C -0.740 174.157 174.900 -0.005 0.000 1.096 47 G CA -1.022 44.075 45.100 -0.004 0.000 1.282 47 G HN 0.258 nan 8.290 nan 0.000 0.474 48 R N 1.407 121.905 120.500 -0.003 0.000 2.801 48 R HA 0.419 4.759 4.340 0.000 0.000 0.273 48 R C 1.015 177.311 176.300 -0.006 0.000 1.080 48 R CA -0.019 56.078 56.100 -0.004 0.000 1.197 48 R CB -0.545 29.758 30.300 0.005 0.000 1.109 48 R HN 1.001 nan 8.270 nan 0.000 0.535 49 I N -1.029 119.532 120.570 -0.014 0.000 2.363 49 I HA 0.108 4.278 4.170 0.000 0.000 0.292 49 I C 1.260 177.377 176.117 0.001 0.000 1.075 49 I CA -0.337 60.950 61.300 -0.021 0.000 1.333 49 I CB 0.943 38.909 38.000 -0.057 0.000 1.415 49 I HN 0.623 nan 8.210 nan 0.000 0.502 50 T N 2.750 117.307 114.554 0.005 0.000 2.985 50 T HA 0.099 4.449 4.350 0.000 0.000 0.266 50 T C 0.712 175.428 174.700 0.027 0.000 1.076 50 T CA 0.301 62.411 62.100 0.016 0.000 1.135 50 T CB -0.031 68.836 68.868 -0.001 0.000 0.890 50 T HN 0.442 nan 8.240 nan 0.000 0.480 51 V N 2.128 122.050 119.914 0.015 0.000 2.483 51 V HA 0.458 4.578 4.120 0.000 0.000 0.297 51 V C -0.206 175.872 176.094 -0.028 0.000 1.027 51 V CA -1.349 60.966 62.300 0.025 0.000 0.855 51 V CB 1.799 33.640 31.823 0.030 0.000 0.995 51 V HN 0.329 nan 8.190 nan 0.000 0.424 52 R N 3.518 123.974 120.500 -0.072 0.000 2.643 52 R HA 0.487 4.827 4.340 0.000 0.000 0.270 52 R C -0.735 175.382 176.300 -0.304 0.000 1.061 52 R CA -0.251 55.568 56.100 -0.467 0.000 1.107 52 R CB 0.093 29.891 30.300 -0.838 0.000 0.999 52 R HN 0.592 nan 8.270 nan 0.000 0.460 53 F N -0.045 119.892 119.950 -0.022 0.000 2.057 53 F HA -0.285 4.242 4.527 0.000 0.000 0.347 53 F C 0.176 175.981 175.800 0.008 0.000 1.113 53 F CA 0.453 58.443 58.000 -0.016 0.000 1.166 53 F CB -0.662 38.303 39.000 -0.058 0.000 1.782 53 F HN 0.572 nan 8.300 nan 0.000 0.743 54 R N 1.276 121.865 120.500 0.148 0.000 2.765 54 R HA 0.777 5.117 4.340 0.000 0.000 0.277 54 R C 0.062 176.415 176.300 0.089 0.000 1.028 54 R CA -0.840 55.327 56.100 0.111 0.000 0.860 54 R CB 1.666 32.011 30.300 0.074 0.000 1.270 54 R HN 1.621 nan 8.270 nan 0.000 0.484 55 G N -0.643 108.208 108.800 0.086 0.000 2.353 55 G HA2 0.385 4.345 3.960 0.000 0.000 0.424 55 G HA3 0.385 4.345 3.960 0.000 0.000 0.424 55 G C 0.194 175.148 174.900 0.091 0.000 1.320 55 G CA 0.158 45.303 45.100 0.076 0.000 0.995 55 G HN 1.247 nan 8.290 nan 0.000 0.580 56 G N -0.281 108.566 108.800 0.079 0.000 2.622 56 G HA2 0.408 4.368 3.960 0.000 0.000 0.307 56 G HA3 0.408 4.368 3.960 0.000 0.000 0.307 56 G C 1.853 176.816 174.900 0.106 0.000 1.226 56 G CA 2.151 47.306 45.100 0.092 0.000 0.997 56 G HN 3.189 nan 8.290 nan 0.000 0.551 57 G N -0.982 107.911 108.800 0.155 0.000 2.920 57 G HA2 0.209 4.169 3.960 0.000 0.000 0.210 57 G HA3 0.209 4.169 3.960 0.000 0.000 0.210 57 G C 0.142 175.142 174.900 0.166 0.000 0.806 57 G CA 1.115 46.327 45.100 0.187 0.000 0.853 57 G HN 2.333 nan 8.290 nan 0.000 0.333 58 H N 0.841 119.966 119.070 0.092 0.000 3.181 58 H HA -0.009 4.547 4.556 0.000 0.000 0.317 58 H C 1.230 176.586 175.328 0.047 0.000 1.026 58 H CA 1.425 57.496 56.048 0.039 0.000 1.281 58 H CB 0.569 30.345 29.762 0.023 0.000 1.150 58 H HN 0.796 nan 8.280 nan 0.000 0.607 59 K N 3.284 123.344 120.400 -0.567 0.000 2.367 59 K HA -0.043 4.278 4.320 0.000 0.000 0.275 59 K C -0.345 176.294 176.600 0.065 0.000 1.125 59 K CA 0.386 56.528 56.287 -0.242 0.000 1.133 59 K CB 0.013 32.313 32.500 -0.334 0.000 0.875 59 K HN 0.546 nan 8.250 nan 0.000 0.467 60 R N 4.785 125.342 120.500 0.094 0.000 2.295 60 R HA 0.340 4.680 4.340 0.000 0.000 0.324 60 R C -1.241 175.125 176.300 0.110 0.000 0.968 60 R CA -0.881 55.306 56.100 0.145 0.000 0.837 60 R CB 0.545 30.928 30.300 0.138 0.000 1.133 60 R HN 0.497 nan 8.270 nan 0.000 0.450 61 L N 5.364 126.658 121.223 0.118 0.000 2.309 61 L HA 0.360 4.700 4.340 0.000 0.000 0.282 61 L C -1.519 175.420 176.870 0.114 0.000 1.036 61 L CA -0.649 54.248 54.840 0.096 0.000 0.806 61 L CB 1.141 43.242 42.059 0.070 0.000 1.220 61 L HN 0.641 nan 8.230 nan 0.000 0.429 62 Y N 4.800 125.081 120.300 -0.032 0.000 2.320 62 Y HA 0.599 5.149 4.550 0.000 0.000 0.334 62 Y C -0.327 175.504 175.900 -0.116 0.000 1.055 62 Y CA -0.449 57.612 58.100 -0.066 0.000 1.143 62 Y CB 0.755 39.180 38.460 -0.058 0.000 1.193 62 Y HN 0.644 nan 8.280 nan 0.000 0.477 63 R N 6.236 126.189 120.500 -0.912 0.000 2.294 63 R HA 0.337 4.677 4.340 0.000 0.000 0.319 63 R C -1.101 174.276 176.300 -1.539 0.000 0.984 63 R CA -0.979 54.536 56.100 -0.974 0.000 0.861 63 R CB 1.401 31.246 30.300 -0.759 0.000 1.104 63 R HN 0.718 nan 8.270 nan 0.000 0.451 64 I N 5.988 125.959 120.570 -1.000 0.000 2.227 64 I HA 0.085 4.255 4.170 0.000 0.000 0.297 64 I C -0.147 175.683 176.117 -0.478 0.000 1.173 64 I CA -0.906 60.025 61.300 -0.615 0.000 1.356 64 I CB -0.476 37.423 38.000 -0.167 0.000 1.485 64 I HN 0.492 nan 8.210 nan 0.000 0.604 65 I N 3.177 123.426 120.570 -0.535 0.000 3.246 65 I HA 0.295 4.465 4.170 0.000 0.000 0.280 65 I C 0.138 175.991 176.117 -0.440 0.000 1.239 65 I CA -0.054 60.986 61.300 -0.433 0.000 1.336 65 I CB 0.121 37.831 38.000 -0.483 0.000 1.383 65 I HN 0.481 nan 8.210 nan 0.000 0.617 66 D N 1.529 121.731 120.400 -0.330 0.000 2.232 66 D HA 0.335 4.975 4.640 0.000 0.000 0.242 66 D C -0.232 175.958 176.300 -0.183 0.000 1.093 66 D CA -0.078 53.771 54.000 -0.252 0.000 0.845 66 D CB 0.344 41.046 40.800 -0.164 0.000 1.124 66 D HN 0.518 nan 8.370 nan 0.000 0.467 67 F N 1.789 121.684 119.950 -0.092 0.000 2.724 67 F HA 0.142 4.669 4.527 0.000 0.000 0.306 67 F C 0.637 176.357 175.800 -0.133 0.000 1.100 67 F CA -0.580 57.381 58.000 -0.065 0.000 1.255 67 F CB 0.646 39.636 39.000 -0.017 0.000 1.072 67 F HN 0.245 nan 8.300 nan 0.000 0.589 68 K N 0.434 120.743 120.400 -0.152 0.000 2.449 68 K HA 0.387 4.707 4.320 0.000 0.000 0.257 68 K C 0.329 176.455 176.600 -0.790 0.000 0.989 68 K CA -0.644 55.232 56.287 -0.684 0.000 0.916 68 K CB 1.341 33.197 32.500 -1.075 0.000 1.136 68 K HN -0.121 nan 8.250 nan 0.000 0.439 69 R N 1.621 121.816 120.500 -0.508 0.000 2.161 69 R HA -0.032 4.308 4.340 0.000 0.000 0.213 69 R C 0.596 176.653 176.300 -0.405 0.000 1.055 69 R CA 0.783 56.692 56.100 -0.318 0.000 0.996 69 R CB -0.067 30.210 30.300 -0.038 0.000 0.901 69 R HN 0.908 nan 8.270 nan 0.000 0.456 70 W N 1.928 122.963 121.300 -0.442 0.000 3.228 70 W HA 0.018 4.678 4.660 0.000 0.000 0.257 70 W C 0.426 176.830 176.519 -0.192 0.000 1.338 70 W CA -0.723 56.343 57.345 -0.466 0.000 1.472 70 W CB -0.403 28.685 29.460 -0.620 0.000 1.080 70 W HN -0.123 nan 8.180 nan 0.000 0.730 71 D N 1.628 121.793 120.400 -0.391 0.000 2.096 71 D HA -0.116 4.524 4.640 0.000 0.000 0.207 71 D C 0.988 177.267 176.300 -0.035 0.000 0.976 71 D CA 1.120 54.984 54.000 -0.226 0.000 0.875 71 D CB -0.017 40.631 40.800 -0.253 0.000 1.009 71 D HN -0.004 nan 8.370 nan 0.000 0.449 72 K N 1.662 122.083 120.400 0.034 0.000 2.758 72 K HA 0.219 4.539 4.320 0.000 0.000 0.250 72 K C -0.588 176.080 176.600 0.113 0.000 1.268 72 K CA -0.237 56.127 56.287 0.128 0.000 1.228 72 K CB 0.392 33.072 32.500 0.300 0.000 1.715 72 K HN -0.001 nan 8.250 nan 0.000 0.334 73 V N 0.430 120.386 119.914 0.070 0.000 2.673 73 V HA 0.087 4.207 4.120 0.000 0.000 0.303 73 V C 1.575 177.698 176.094 0.048 0.000 1.046 73 V CA 1.050 63.389 62.300 0.065 0.000 1.126 73 V CB 0.649 32.520 31.823 0.080 0.000 0.934 73 V HN 0.962 nan 8.190 nan 0.000 0.487 74 G N 4.624 113.444 108.800 0.033 0.000 2.184 74 G HA2 -0.201 3.759 3.960 0.000 0.000 0.264 74 G HA3 -0.201 3.759 3.960 0.000 0.000 0.264 74 G C 0.015 174.905 174.900 -0.017 0.000 0.975 74 G CA 0.002 45.111 45.100 0.014 0.000 0.642 74 G HN 0.520 nan 8.290 nan 0.000 0.536 75 I N 2.859 123.402 120.570 -0.044 0.000 2.330 75 I HA 0.309 4.479 4.170 0.000 0.000 0.286 75 I C -1.297 174.670 176.117 -0.250 0.000 1.025 75 I CA -3.123 58.126 61.300 -0.085 0.000 1.197 75 I CB 0.461 38.457 38.000 -0.006 0.000 1.358 75 I HN -0.037 nan 8.210 nan 0.000 0.467 76 P HA 0.332 nan 4.420 nan 0.000 0.273 76 P C -0.624 176.467 177.300 -0.348 0.000 1.258 76 P CA -0.134 62.825 63.100 -0.235 0.000 0.802 76 P CB 1.448 33.079 31.700 -0.114 0.000 1.040 77 A N -1.087 121.573 122.820 -0.266 0.000 2.590 77 A HA 0.473 4.793 4.320 0.000 0.000 0.294 77 A C -1.059 176.491 177.584 -0.056 0.000 1.046 77 A CA -0.760 51.175 52.037 -0.171 0.000 0.684 77 A CB 0.776 19.576 19.000 -0.335 0.000 1.279 77 A HN 0.509 nan 8.150 nan 0.000 0.415 78 K N 0.398 120.809 120.400 0.018 0.000 2.087 78 K HA 0.646 4.966 4.320 0.000 0.000 0.255 78 K C -0.803 175.788 176.600 -0.016 0.000 0.988 78 K CA -0.521 55.761 56.287 -0.009 0.000 0.915 78 K CB 1.431 33.917 32.500 -0.024 0.000 1.043 78 K HN 0.458 nan 8.250 nan 0.000 0.457 79 V N 4.286 124.170 119.914 -0.050 0.000 2.276 79 V HA 0.068 4.188 4.120 0.000 0.000 0.249 79 V C 0.996 177.011 176.094 -0.132 0.000 1.160 79 V CA 0.167 62.430 62.300 -0.062 0.000 1.042 79 V CB -0.038 31.758 31.823 -0.045 0.000 1.224 79 V HN 0.960 nan 8.190 nan 0.000 0.496 80 A N 4.069 126.768 122.820 -0.202 0.000 1.933 80 A HA 0.460 4.780 4.320 0.000 0.000 0.218 80 A C 1.152 178.616 177.584 -0.201 0.000 1.175 80 A CA 1.484 53.307 52.037 -0.357 0.000 0.628 80 A CB 0.050 18.704 19.000 -0.577 0.000 0.814 80 A HN 1.277 nan 8.150 nan 0.000 0.444 81 A N -2.136 120.595 122.820 -0.147 0.000 2.522 81 A HA 0.567 4.887 4.320 0.000 0.000 0.291 81 A C -1.517 176.008 177.584 -0.099 0.000 1.039 81 A CA -0.526 51.449 52.037 -0.103 0.000 0.643 81 A CB 0.032 18.981 19.000 -0.085 0.000 1.310 81 A HN 0.406 nan 8.150 nan 0.000 0.436 82 I N 1.546 122.085 120.570 -0.052 0.000 2.466 82 I HA 0.337 4.507 4.170 0.000 0.000 0.279 82 I C 0.021 176.149 176.117 0.019 0.000 1.033 82 I CA -0.171 61.112 61.300 -0.029 0.000 1.123 82 I CB 1.429 39.423 38.000 -0.010 0.000 1.237 82 I HN 0.718 nan 8.210 nan 0.000 0.460 83 E N 3.925 124.146 120.200 0.035 0.000 2.504 83 E HA 0.311 4.661 4.350 0.000 0.000 0.253 83 E C -1.279 175.430 176.600 0.181 0.000 1.151 83 E CA -0.869 55.607 56.400 0.127 0.000 0.972 83 E CB 1.565 31.367 29.700 0.170 0.000 1.247 83 E HN 0.484 nan 8.360 nan 0.000 0.519 84 Y N 1.282 121.635 120.300 0.090 0.000 2.369 84 Y HA 0.180 4.730 4.550 0.000 0.000 0.337 84 Y C -1.020 174.926 175.900 0.076 0.000 0.961 84 Y CA -0.625 57.525 58.100 0.083 0.000 1.186 84 Y CB 0.912 39.451 38.460 0.133 0.000 1.139 84 Y HN 0.285 nan 8.280 nan 0.000 0.494 85 D N 9.085 129.265 120.400 -0.367 0.000 2.349 85 D HA 0.232 4.872 4.640 0.000 0.000 0.232 85 D C -2.607 173.370 176.300 -0.538 0.000 1.071 85 D CA -2.149 51.646 54.000 -0.341 0.000 0.832 85 D CB 2.135 42.831 40.800 -0.174 0.000 1.086 85 D HN 0.400 nan 8.370 nan 0.000 0.504 86 P HA 0.233 nan 4.420 nan 0.000 0.220 86 P C -0.359 176.905 177.300 -0.060 0.000 1.778 86 P CA -0.162 62.779 63.100 -0.266 0.000 0.912 86 P CB 0.174 31.865 31.700 -0.016 0.000 1.861 87 N N 0.842 119.505 118.700 -0.062 0.000 2.008 87 N HA 0.062 4.802 4.740 0.000 0.000 0.228 87 N C 0.337 175.869 175.510 0.036 0.000 1.375 87 N CA 0.041 53.117 53.050 0.043 0.000 0.856 87 N CB 1.401 39.972 38.487 0.140 0.000 1.096 87 N HN 0.404 nan 8.380 nan 0.000 0.489 88 R N -0.183 120.302 120.500 -0.025 0.000 2.604 88 R HA 0.353 4.693 4.340 0.000 0.000 0.261 88 R C 0.737 176.977 176.300 -0.100 0.000 1.080 88 R CA -0.289 55.801 56.100 -0.018 0.000 0.917 88 R CB 0.804 31.135 30.300 0.052 0.000 1.252 88 R HN -0.121 nan 8.270 nan 0.000 0.456 89 S N 2.652 118.263 115.700 -0.148 0.000 2.456 89 S HA -0.258 4.212 4.470 0.000 0.000 0.232 89 S C 1.300 175.764 174.600 -0.227 0.000 1.046 89 S CA 0.992 59.003 58.200 -0.314 0.000 1.175 89 S CB -0.918 62.013 63.200 -0.448 0.000 1.129 89 S HN 0.970 nan 8.310 nan 0.000 0.420 90 A N 3.842 126.576 122.820 -0.143 0.000 2.580 90 A HA 0.214 4.534 4.320 0.000 0.000 0.244 90 A C 0.955 178.501 177.584 -0.064 0.000 1.045 90 A CA -0.195 51.794 52.037 -0.081 0.000 0.761 90 A CB -0.266 18.719 19.000 -0.025 0.000 0.962 90 A HN 0.553 nan 8.150 nan 0.000 0.512 91 R N 0.707 121.172 120.500 -0.058 0.000 2.919 91 R HA 0.340 4.680 4.340 0.000 0.000 0.284 91 R C -0.040 176.259 176.300 -0.001 0.000 1.104 91 R CA 0.089 56.170 56.100 -0.032 0.000 1.207 91 R CB -0.215 30.081 30.300 -0.007 0.000 1.162 91 R HN 0.782 nan 8.270 nan 0.000 0.561 92 I N -4.023 116.562 120.570 0.025 0.000 3.467 92 I HA 0.789 4.959 4.170 0.000 0.000 0.314 92 I C -1.186 174.935 176.117 0.006 0.000 1.177 92 I CA -1.512 59.813 61.300 0.043 0.000 0.943 92 I CB 1.564 39.625 38.000 0.103 0.000 1.338 92 I HN 0.672 nan 8.210 nan 0.000 0.482 93 A N 1.423 124.223 122.820 -0.034 0.000 2.549 93 A HA 0.844 5.164 4.320 0.000 0.000 0.297 93 A C -1.434 175.982 177.584 -0.279 0.000 1.061 93 A CA -0.629 51.323 52.037 -0.142 0.000 0.690 93 A CB 1.349 20.310 19.000 -0.065 0.000 1.287 93 A HN 1.169 nan 8.150 nan 0.000 0.402 94 L N -0.246 120.701 121.223 -0.459 0.000 2.334 94 L HA 0.985 5.325 4.340 0.000 0.000 0.270 94 L C -0.911 175.894 176.870 -0.109 0.000 1.018 94 L CA -1.602 52.949 54.840 -0.481 0.000 0.811 94 L CB -0.181 41.409 42.059 -0.782 0.000 1.271 94 L HN 0.399 nan 8.230 nan 0.000 0.443 95 L N 0.937 122.184 121.223 0.041 0.000 2.404 95 L HA 0.459 4.799 4.340 0.000 0.000 0.272 95 L C -0.589 176.485 176.870 0.340 0.000 0.980 95 L CA -0.498 54.468 54.840 0.209 0.000 0.836 95 L CB 1.082 43.345 42.059 0.341 0.000 1.238 95 L HN 0.415 nan 8.230 nan 0.000 0.408 96 H N 2.954 122.083 119.070 0.097 0.000 3.356 96 H HA 0.195 4.751 4.556 0.000 0.000 0.260 96 H C -0.577 174.861 175.328 0.183 0.000 1.570 96 H CA -0.216 55.889 56.048 0.095 0.000 1.547 96 H CB -0.586 29.199 29.762 0.039 0.000 1.774 96 H HN 0.286 nan 8.280 nan 0.000 0.542 97 Y N 1.253 121.581 120.300 0.047 0.000 2.597 97 Y HA -0.145 4.405 4.550 0.000 0.000 0.336 97 Y C 1.835 177.747 175.900 0.021 0.000 1.216 97 Y CA -0.152 57.962 58.100 0.023 0.000 1.463 97 Y CB 0.455 38.913 38.460 -0.003 0.000 1.303 97 Y HN 0.301 nan 8.280 nan 0.000 0.576 98 V N 1.733 121.704 119.914 0.096 0.000 2.324 98 V HA -0.341 3.779 4.120 0.000 0.000 0.250 98 V C 2.026 178.165 176.094 0.075 0.000 1.060 98 V CA 2.268 64.603 62.300 0.058 0.000 1.042 98 V CB -0.453 31.376 31.823 0.009 0.000 0.650 98 V HN 0.791 nan 8.190 nan 0.000 0.450 99 D N -0.412 120.050 120.400 0.104 0.000 2.203 99 D HA -0.109 4.531 4.640 0.000 0.000 0.199 99 D C 1.803 178.140 176.300 0.061 0.000 0.997 99 D CA 1.918 55.971 54.000 0.089 0.000 0.863 99 D CB -0.093 40.786 40.800 0.132 0.000 0.928 99 D HN 0.586 nan 8.370 nan 0.000 0.458 100 G N -0.047 108.795 108.800 0.070 0.000 2.561 100 G HA2 -0.261 3.699 3.960 0.000 0.000 0.203 100 G HA3 -0.261 3.699 3.960 0.000 0.000 0.203 100 G C 0.203 175.087 174.900 -0.026 0.000 1.101 100 G CA 0.211 45.319 45.100 0.013 0.000 0.711 100 G HN 0.486 nan 8.290 nan 0.000 0.511 101 E N 2.270 122.452 120.200 -0.030 0.000 2.493 101 E HA 0.304 4.654 4.350 0.000 0.000 0.255 101 E C -0.138 176.368 176.600 -0.157 0.000 0.999 101 E CA 0.336 56.675 56.400 -0.102 0.000 0.934 101 E CB 0.153 29.776 29.700 -0.128 0.000 0.940 101 E HN 0.434 nan 8.360 nan 0.000 0.473 102 K N 4.924 125.227 120.400 -0.162 0.000 2.182 102 K HA 0.486 4.806 4.320 0.000 0.000 0.262 102 K C -0.229 176.285 176.600 -0.142 0.000 0.957 102 K CA -0.630 55.568 56.287 -0.149 0.000 0.842 102 K CB 1.725 34.121 32.500 -0.173 0.000 1.099 102 K HN 0.480 nan 8.250 nan 0.000 0.438 103 R N 1.402 121.812 120.500 -0.149 0.000 2.817 103 R HA 0.388 4.728 4.340 0.000 0.000 0.268 103 R C -1.160 175.183 176.300 0.072 0.000 1.027 103 R CA -1.061 55.000 56.100 -0.065 0.000 0.928 103 R CB 0.852 31.008 30.300 -0.240 0.000 1.228 103 R HN 0.373 nan 8.270 nan 0.000 0.469 104 Y N 0.501 120.711 120.300 -0.151 0.000 2.419 104 Y HA 0.614 5.164 4.550 0.000 0.000 0.328 104 Y C 0.099 175.929 175.900 -0.117 0.000 1.162 104 Y CA -0.965 57.066 58.100 -0.115 0.000 1.174 104 Y CB 1.413 39.781 38.460 -0.154 0.000 1.228 104 Y HN 0.383 nan 8.280 nan 0.000 0.473 105 I N 3.378 124.000 120.570 0.086 0.000 2.571 105 I HA 0.369 4.539 4.170 0.000 0.000 0.289 105 I C -0.907 175.271 176.117 0.101 0.000 1.115 105 I CA -1.006 60.337 61.300 0.072 0.000 1.045 105 I CB 1.192 39.255 38.000 0.105 0.000 1.238 105 I HN 0.683 nan 8.210 nan 0.000 0.424 106 I N 7.749 128.400 120.570 0.135 0.000 2.978 106 I HA -0.022 4.148 4.170 0.000 0.000 0.293 106 I C 0.808 177.021 176.117 0.161 0.000 1.218 106 I CA 0.294 61.699 61.300 0.175 0.000 1.393 106 I CB 0.521 38.715 38.000 0.324 0.000 1.394 106 I HN 0.771 nan 8.210 nan 0.000 0.541 107 A N 10.372 133.236 122.820 0.074 0.000 2.524 107 A HA 0.189 4.509 4.320 0.000 0.000 0.271 107 A C -2.128 175.423 177.584 -0.054 0.000 1.097 107 A CA -0.877 51.172 52.037 0.020 0.000 0.791 107 A CB -0.897 18.103 19.000 0.000 0.000 1.028 107 A HN 0.603 nan 8.150 nan 0.000 0.518 108 P HA 0.106 nan 4.420 nan 0.000 0.275 108 P C -0.345 176.860 177.300 -0.158 0.000 1.228 108 P CA -0.345 62.572 63.100 -0.307 0.000 0.786 108 P CB 0.811 32.369 31.700 -0.238 0.000 0.927 109 D N 1.655 121.957 120.400 -0.163 0.000 2.390 109 D HA 0.112 4.752 4.640 0.000 0.000 0.236 109 D C 1.515 177.784 176.300 -0.052 0.000 1.189 109 D CA 1.674 55.625 54.000 -0.082 0.000 0.887 109 D CB -0.179 40.581 40.800 -0.066 0.000 1.198 109 D HN 0.693 nan 8.370 nan 0.000 0.444 110 G N 1.615 110.397 108.800 -0.030 0.000 2.203 110 G HA2 -0.212 3.748 3.960 0.000 0.000 0.263 110 G HA3 -0.212 3.748 3.960 0.000 0.000 0.263 110 G C 0.122 175.015 174.900 -0.011 0.000 1.012 110 G CA 0.476 45.567 45.100 -0.016 0.000 0.749 110 G HN 0.448 nan 8.290 nan 0.000 0.512 111 L N -0.578 120.635 121.223 -0.016 0.000 2.325 111 L HA 0.868 5.208 4.340 0.000 0.000 0.278 111 L C 0.027 176.890 176.870 -0.011 0.000 1.023 111 L CA -0.326 54.509 54.840 -0.009 0.000 0.811 111 L CB 1.591 43.646 42.059 -0.006 0.000 1.249 111 L HN 0.367 nan 8.230 nan 0.000 0.431 112 Q N 1.735 121.529 119.800 -0.011 0.000 2.615 112 Q HA 0.569 4.909 4.340 0.000 0.000 0.298 112 Q C -0.323 175.664 176.000 -0.023 0.000 1.023 112 Q CA -0.684 55.110 55.803 -0.015 0.000 0.768 112 Q CB 1.595 30.326 28.738 -0.012 0.000 1.500 112 Q HN 0.495 nan 8.270 nan 0.000 0.441 113 V N -1.022 118.874 119.914 -0.029 0.000 3.611 113 V HA 0.529 4.649 4.120 0.000 0.000 0.296 113 V C 1.351 177.421 176.094 -0.040 0.000 1.091 113 V CA 0.495 62.769 62.300 -0.043 0.000 1.103 113 V CB -0.589 31.205 31.823 -0.048 0.000 1.157 113 V HN 1.086 nan 8.190 nan 0.000 0.471 114 G N -0.819 107.950 108.800 -0.052 0.000 3.019 114 G HA2 -0.429 3.531 3.960 0.000 0.000 0.231 114 G HA3 -0.429 3.531 3.960 0.000 0.000 0.231 114 G C 0.634 175.513 174.900 -0.034 0.000 1.225 114 G CA 1.111 46.185 45.100 -0.043 0.000 0.845 114 G HN 1.286 nan 8.290 nan 0.000 0.527 115 Q N 0.989 120.773 119.800 -0.027 0.000 2.427 115 Q HA 0.278 4.618 4.340 0.000 0.000 0.310 115 Q C 0.320 176.307 176.000 -0.022 0.000 1.167 115 Q CA 1.149 56.941 55.803 -0.019 0.000 0.991 115 Q CB 0.151 28.881 28.738 -0.013 0.000 1.287 115 Q HN 0.679 nan 8.270 nan 0.000 0.443 116 Q N 1.079 120.869 119.800 -0.018 0.000 2.413 116 Q HA 0.741 5.081 4.340 0.000 0.000 0.276 116 Q C -1.927 174.059 176.000 -0.024 0.000 1.099 116 Q CA -0.746 55.042 55.803 -0.025 0.000 0.814 116 Q CB 2.278 30.999 28.738 -0.028 0.000 1.379 116 Q HN 0.502 nan 8.270 nan 0.000 0.436 117 V N 2.471 122.359 119.914 -0.044 0.000 3.226 117 V HA 0.907 5.027 4.120 0.000 0.000 0.304 117 V C -1.839 174.192 176.094 -0.104 0.000 1.336 117 V CA -0.263 62.013 62.300 -0.040 0.000 1.066 117 V CB 2.337 34.160 31.823 -0.001 0.000 1.087 117 V HN 0.712 nan 8.190 nan 0.000 0.451 118 V N 1.330 121.201 119.914 -0.072 0.000 3.298 118 V HA 0.905 5.025 4.120 0.000 0.000 0.276 118 V C -1.373 174.721 176.094 0.001 0.000 1.699 118 V CA 0.185 62.419 62.300 -0.109 0.000 1.039 118 V CB 1.800 33.549 31.823 -0.123 0.000 1.243 118 V HN 2.288 nan 8.190 nan 0.000 0.472 119 A N 1.184 124.025 122.820 0.036 0.000 2.469 119 A HA 1.101 5.421 4.320 0.000 0.000 0.299 119 A C 0.036 177.715 177.584 0.159 0.000 1.098 119 A CA 0.018 52.140 52.037 0.141 0.000 0.737 119 A CB 1.728 20.864 19.000 0.226 0.000 1.312 119 A HN 2.761 nan 8.150 nan 0.000 0.414 120 G N -0.598 108.341 108.800 0.233 0.000 2.356 120 G HA2 0.403 4.363 3.960 0.000 0.000 0.300 120 G HA3 0.403 4.363 3.960 0.000 0.000 0.300 120 G C -2.969 171.942 174.900 0.018 0.000 1.331 120 G CA 0.103 45.311 45.100 0.180 0.000 0.905 120 G HN 0.395 nan 8.290 nan 0.000 0.587 121 P HA 0.046 nan 4.420 nan 0.000 0.214 121 P C 1.447 178.779 177.300 0.053 0.000 1.162 121 P CA 1.918 64.815 63.100 -0.338 0.000 0.874 121 P CB -0.098 31.384 31.700 -0.363 0.000 0.784 122 D N 0.327 120.776 120.400 0.082 0.000 2.271 122 D HA -0.109 4.531 4.640 0.000 0.000 0.207 122 D C 0.619 176.966 176.300 0.078 0.000 0.983 122 D CA 0.576 54.636 54.000 0.099 0.000 0.878 122 D CB -1.282 39.559 40.800 0.069 0.000 0.920 122 D HN 0.135 nan 8.370 nan 0.000 0.479 123 A N 1.589 124.445 122.820 0.060 0.000 2.598 123 A HA 0.173 4.493 4.320 0.000 0.000 0.239 123 A C -1.826 175.792 177.584 0.056 0.000 1.032 123 A CA -0.610 51.458 52.037 0.053 0.000 0.760 123 A CB -0.265 18.769 19.000 0.056 0.000 0.946 123 A HN 0.254 nan 8.150 nan 0.000 0.512 124 P HA 0.251 nan 4.420 nan 0.000 0.287 124 P C -0.610 176.715 177.300 0.041 0.000 1.281 124 P CA -0.469 62.656 63.100 0.041 0.000 0.781 124 P CB 0.690 32.408 31.700 0.030 0.000 0.903 125 I N 3.443 124.039 120.570 0.042 0.000 3.115 125 I HA -0.052 4.118 4.170 0.000 0.000 0.298 125 I C 1.001 177.142 176.117 0.039 0.000 1.162 125 I CA 1.366 62.691 61.300 0.042 0.000 1.648 125 I CB -1.414 36.609 38.000 0.038 0.000 1.551 125 I HN 0.277 nan 8.210 nan 0.000 0.764 126 Q N 3.089 122.916 119.800 0.044 0.000 2.353 126 Q HA 0.359 4.699 4.340 0.000 0.000 0.275 126 Q C -0.969 175.065 176.000 0.056 0.000 1.029 126 Q CA -0.986 54.842 55.803 0.042 0.000 0.848 126 Q CB 2.929 31.686 28.738 0.032 0.000 1.390 126 Q HN 0.128 nan 8.270 nan 0.000 0.401 127 V N 2.178 122.126 119.914 0.057 0.000 2.644 127 V HA 0.004 4.124 4.120 0.000 0.000 0.303 127 V C 1.250 177.393 176.094 0.081 0.000 1.058 127 V CA 2.496 64.841 62.300 0.075 0.000 1.228 127 V CB -0.070 31.782 31.823 0.047 0.000 0.861 127 V HN 1.144 nan 8.190 nan 0.000 0.484 128 G N 4.571 113.448 108.800 0.129 0.000 2.792 128 G HA2 -0.205 3.755 3.960 0.000 0.000 0.201 128 G HA3 -0.205 3.755 3.960 0.000 0.000 0.201 128 G C 0.250 175.220 174.900 0.116 0.000 1.322 128 G CA -0.090 45.084 45.100 0.123 0.000 0.910 128 G HN 0.605 nan 8.290 nan 0.000 0.535 129 N N 2.370 121.122 118.700 0.086 0.000 2.454 129 N HA 0.524 5.264 4.740 0.000 0.000 0.254 129 N C 0.217 175.786 175.510 0.100 0.000 1.228 129 N CA 1.168 54.266 53.050 0.080 0.000 0.900 129 N CB 1.352 39.874 38.487 0.057 0.000 1.089 129 N HN 1.149 nan 8.380 nan 0.000 0.449 130 A N 1.098 123.995 122.820 0.128 0.000 2.515 130 A HA 0.811 5.131 4.320 0.000 0.000 0.296 130 A C -1.135 176.540 177.584 0.152 0.000 1.094 130 A CA -0.550 51.573 52.037 0.144 0.000 0.718 130 A CB 1.168 20.293 19.000 0.207 0.000 1.307 130 A HN 0.470 nan 8.150 nan 0.000 0.408 131 L N -3.097 118.046 121.223 -0.133 0.000 2.933 131 L HA 0.717 5.057 4.340 0.000 0.000 0.271 131 L C -3.122 173.082 176.870 -1.110 0.000 1.071 131 L CA -2.146 52.225 54.840 -0.782 0.000 0.938 131 L CB 0.034 41.882 42.059 -0.353 0.000 1.534 131 L HN 0.309 nan 8.230 nan 0.000 0.396 132 P HA 0.321 nan 4.420 nan 0.000 0.270 132 P C 0.854 178.054 177.300 -0.168 0.000 1.223 132 P CA -0.185 62.569 63.100 -0.576 0.000 0.785 132 P CB 0.553 32.011 31.700 -0.403 0.000 0.923 133 L N 0.804 122.013 121.223 -0.023 0.000 2.012 133 L HA -0.233 4.107 4.340 0.000 0.000 0.210 133 L C 2.513 179.444 176.870 0.100 0.000 1.073 133 L CA 1.799 56.665 54.840 0.044 0.000 0.748 133 L CB -0.688 41.412 42.059 0.067 0.000 0.891 133 L HN 0.396 nan 8.230 nan 0.000 0.431 134 R N -0.140 120.458 120.500 0.164 0.000 2.292 134 R HA -0.260 4.080 4.340 0.000 0.000 0.223 134 R C 2.088 178.453 176.300 0.109 0.000 1.088 134 R CA 2.269 58.449 56.100 0.134 0.000 0.849 134 R CB -1.227 29.194 30.300 0.201 0.000 0.852 134 R HN 0.113 nan 8.270 nan 0.000 0.424 135 F N 1.076 120.993 119.950 -0.055 0.000 2.331 135 F HA -0.148 4.379 4.527 0.000 0.000 0.299 135 F C 1.161 176.935 175.800 -0.044 0.000 1.041 135 F CA 0.680 58.650 58.000 -0.051 0.000 1.417 135 F CB -0.886 38.074 39.000 -0.067 0.000 1.102 135 F HN 0.080 nan 8.300 nan 0.000 0.558 136 I N 0.602 121.246 120.570 0.123 0.000 2.396 136 I HA 0.230 4.400 4.170 0.000 0.000 0.292 136 I C -1.917 174.219 176.117 0.031 0.000 0.999 136 I CA -2.217 59.121 61.300 0.063 0.000 1.310 136 I CB 0.483 38.509 38.000 0.043 0.000 1.404 136 I HN -0.294 nan 8.210 nan 0.000 0.496 137 P HA 0.010 nan 4.420 nan 0.000 0.272 137 P C -0.479 176.827 177.300 0.010 0.000 1.248 137 P CA -0.307 62.799 63.100 0.009 0.000 0.799 137 P CB 0.595 32.303 31.700 0.013 0.000 0.997 138 V N -0.052 119.864 119.914 0.003 0.000 2.644 138 V HA 0.519 4.639 4.120 0.000 0.000 0.295 138 V C 1.162 177.261 176.094 0.008 0.000 1.053 138 V CA 1.356 63.658 62.300 0.004 0.000 0.987 138 V CB 0.236 32.057 31.823 -0.003 0.000 1.006 138 V HN 0.933 nan 8.190 nan 0.000 0.472 139 G N 4.112 112.918 108.800 0.011 0.000 3.909 139 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 139 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 139 G C 0.624 175.536 174.900 0.020 0.000 1.404 139 G CA 0.624 45.732 45.100 0.013 0.000 0.905 139 G HN 1.984 nan 8.290 nan 0.000 0.589 140 T N 1.058 115.625 114.554 0.022 0.000 2.437 140 T HA 0.290 4.640 4.350 0.000 0.000 0.212 140 T C 0.871 175.594 174.700 0.037 0.000 1.046 140 T CA 0.474 62.592 62.100 0.029 0.000 1.191 140 T CB -0.085 68.801 68.868 0.030 0.000 1.010 140 T HN 2.061 nan 8.240 nan 0.000 0.462 141 V N 1.878 121.817 119.914 0.041 0.000 2.599 141 V HA 0.604 4.724 4.120 0.000 0.000 0.300 141 V C 0.560 176.701 176.094 0.079 0.000 1.034 141 V CA -0.775 61.556 62.300 0.053 0.000 1.115 141 V CB 0.602 32.454 31.823 0.048 0.000 0.934 141 V HN 0.941 nan 8.190 nan 0.000 0.485 142 V N 5.218 125.187 119.914 0.091 0.000 3.078 142 V HA 0.754 4.874 4.120 0.000 0.000 0.311 142 V C -0.785 175.407 176.094 0.163 0.000 1.138 142 V CA -0.396 61.980 62.300 0.125 0.000 1.007 142 V CB 2.213 34.075 31.823 0.066 0.000 1.045 142 V HN 1.426 nan 8.190 nan 0.000 0.432 143 H N 3.015 122.113 119.070 0.046 0.000 2.946 143 H HA 0.765 5.321 4.556 0.000 0.000 0.365 143 H C -0.129 175.233 175.328 0.056 0.000 1.197 143 H CA -0.402 55.672 56.048 0.044 0.000 1.131 143 H CB 1.736 31.525 29.762 0.045 0.000 1.849 143 H HN 2.011 nan 8.280 nan 0.000 0.555 144 A N 0.979 123.730 122.820 -0.116 0.000 2.815 144 A HA -0.103 4.217 4.320 0.000 0.000 0.292 144 A C -0.285 177.237 177.584 -0.103 0.000 1.457 144 A CA 0.583 52.523 52.037 -0.161 0.000 0.735 144 A CB -2.548 16.284 19.000 -0.280 0.000 1.056 144 A HN 0.535 nan 8.150 nan 0.000 0.474 145 V N 0.277 120.160 119.914 -0.051 0.000 3.003 145 V HA 0.500 4.620 4.120 0.000 0.000 0.305 145 V C 0.767 176.867 176.094 0.010 0.000 1.078 145 V CA 0.359 62.657 62.300 -0.003 0.000 1.083 145 V CB 1.658 33.487 31.823 0.010 0.000 1.039 145 V HN 0.739 nan 8.190 nan 0.000 0.481 146 E N 1.217 121.454 120.200 0.062 0.000 2.212 146 E HA 0.469 4.819 4.350 0.000 0.000 0.268 146 E C -0.499 176.144 176.600 0.072 0.000 0.902 146 E CA -0.727 55.724 56.400 0.084 0.000 0.779 146 E CB 1.958 31.760 29.700 0.170 0.000 1.172 146 E HN 0.469 nan 8.360 nan 0.000 0.409 147 L N 2.504 123.761 121.223 0.057 0.000 2.467 147 L HA 0.201 4.541 4.340 0.000 0.000 0.193 147 L C 0.043 176.961 176.870 0.080 0.000 1.324 147 L CA 0.519 55.393 54.840 0.057 0.000 2.976 147 L CB -0.240 41.836 42.059 0.028 0.000 2.863 147 L HN 0.644 nan 8.230 nan 0.000 1.094 148 E N 2.514 122.753 120.200 0.065 0.000 2.529 148 E HA -0.000 4.350 4.350 0.000 0.000 0.259 148 E C -2.161 174.451 176.600 0.020 0.000 0.966 148 E CA -1.206 55.230 56.400 0.061 0.000 0.937 148 E CB -0.131 29.589 29.700 0.033 0.000 0.923 148 E HN 0.253 nan 8.360 nan 0.000 0.468 149 P HA -0.168 nan 4.420 nan 0.000 0.269 149 P C -0.570 176.587 177.300 -0.239 0.000 1.211 149 P CA 0.286 63.306 63.100 -0.134 0.000 0.781 149 P CB 0.505 32.073 31.700 -0.219 0.000 0.877 150 K N -0.775 119.293 120.400 -0.553 0.000 2.971 150 K HA -0.222 4.098 4.320 0.000 0.000 0.265 150 K C 0.746 177.298 176.600 -0.080 0.000 1.052 150 K CA 1.189 56.934 56.287 -0.904 0.000 0.780 150 K CB -1.256 30.812 32.500 -0.719 0.000 1.214 150 K HN 0.493 nan 8.250 nan 0.000 0.478 151 K N 0.442 120.893 120.400 0.085 0.000 2.514 151 K HA 0.134 4.454 4.320 0.000 0.000 0.207 151 K C -0.013 176.729 176.600 0.237 0.000 1.035 151 K CA 0.585 56.967 56.287 0.159 0.000 1.113 151 K CB 0.910 33.450 32.500 0.065 0.000 0.846 151 K HN 0.383 nan 8.250 nan 0.000 0.491 152 G N 1.261 110.326 108.800 0.442 0.000 3.273 152 G HA2 -0.188 3.772 3.960 0.000 0.000 0.325 152 G HA3 -0.188 3.772 3.960 0.000 0.000 0.325 152 G C -0.087 174.914 174.900 0.169 0.000 0.960 152 G CA -0.263 45.017 45.100 0.300 0.000 0.808 152 G HN 0.427 nan 8.290 nan 0.000 0.387 153 A N 2.294 125.218 122.820 0.173 0.000 2.583 153 A HA 0.392 4.712 4.320 0.000 0.000 0.249 153 A C 1.205 178.698 177.584 -0.153 0.000 1.035 153 A CA 1.311 53.370 52.037 0.038 0.000 0.777 153 A CB 0.096 19.122 19.000 0.044 0.000 0.942 153 A HN 0.922 nan 8.150 nan 0.000 0.516 154 K N 2.159 122.480 120.400 -0.130 0.000 2.676 154 K HA 0.328 4.648 4.320 0.000 0.000 0.205 154 K C -0.718 175.790 176.600 -0.153 0.000 1.084 154 K CA -0.217 55.953 56.287 -0.194 0.000 1.057 154 K CB 0.245 32.685 32.500 -0.099 0.000 0.791 154 K HN 0.582 nan 8.250 nan 0.000 0.484 155 L N 0.278 121.422 121.223 -0.133 0.000 2.391 155 L HA 0.518 4.858 4.340 0.000 0.000 0.266 155 L C -0.278 176.555 176.870 -0.060 0.000 1.035 155 L CA -0.728 54.067 54.840 -0.075 0.000 0.877 155 L CB 0.511 42.550 42.059 -0.033 0.000 1.504 155 L HN 0.127 nan 8.230 nan 0.000 0.503 156 A N 1.172 123.985 122.820 -0.013 0.000 2.049 156 A HA -0.076 4.244 4.320 0.000 0.000 0.332 156 A C 0.640 178.253 177.584 0.048 0.000 0.818 156 A CA 1.564 53.616 52.037 0.024 0.000 1.464 156 A CB -0.850 18.180 19.000 0.049 0.000 0.635 156 A HN 0.746 nan 8.150 nan 0.000 0.250 157 R N 1.155 121.682 120.500 0.045 0.000 2.464 157 R HA 0.425 4.765 4.340 0.000 0.000 0.282 157 R C -0.102 176.237 176.300 0.064 0.000 0.670 157 R CA 0.234 56.385 56.100 0.085 0.000 0.910 157 R CB -0.459 29.861 30.300 0.035 0.000 1.533 157 R HN 1.270 nan 8.270 nan 0.000 0.536 158 A N 1.776 124.620 122.820 0.039 0.000 2.341 158 A HA 0.722 5.042 4.320 0.000 0.000 0.326 158 A C 0.735 178.325 177.584 0.009 0.000 1.402 158 A CA -0.033 52.015 52.037 0.018 0.000 0.957 158 A CB 0.511 19.525 19.000 0.022 0.000 1.151 158 A HN 0.636 nan 8.150 nan 0.000 0.533 159 A N 2.082 124.887 122.820 -0.025 0.000 1.855 159 A HA 0.273 4.593 4.320 0.000 0.000 0.341 159 A C 1.807 179.398 177.584 0.011 0.000 0.728 159 A CA 1.507 53.525 52.037 -0.032 0.000 1.537 159 A CB -1.046 17.893 19.000 -0.100 0.000 0.612 159 A HN 2.901 nan 8.150 nan 0.000 0.202 160 G N 1.775 110.577 108.800 0.003 0.000 2.176 160 G HA2 -0.104 3.856 3.960 0.000 0.000 0.253 160 G HA3 -0.104 3.856 3.960 0.000 0.000 0.253 160 G C 0.774 175.688 174.900 0.023 0.000 0.979 160 G CA 0.937 46.044 45.100 0.013 0.000 0.641 160 G HN 2.599 nan 8.290 nan 0.000 0.530 161 T N -0.371 114.202 114.554 0.032 0.000 2.855 161 T HA 0.553 4.903 4.350 0.000 0.000 0.314 161 T C 0.378 175.111 174.700 0.055 0.000 1.077 161 T CA 0.735 62.861 62.100 0.045 0.000 1.095 161 T CB 1.676 70.575 68.868 0.050 0.000 0.987 161 T HN 1.795 nan 8.240 nan 0.000 0.546 162 S N -0.781 114.952 115.700 0.055 0.000 2.543 162 S HA 0.692 5.162 4.470 0.000 0.000 0.271 162 S C -1.003 173.629 174.600 0.054 0.000 1.148 162 S CA -1.006 57.230 58.200 0.061 0.000 0.914 162 S CB 1.571 64.797 63.200 0.043 0.000 1.096 162 S HN 1.373 nan 8.310 nan 0.000 0.471 163 A N 2.217 125.074 122.820 0.060 0.000 2.310 163 A HA 0.708 5.028 4.320 0.000 0.000 0.304 163 A C -0.314 177.294 177.584 0.040 0.000 1.231 163 A CA -0.610 51.453 52.037 0.044 0.000 0.799 163 A CB 1.202 20.228 19.000 0.043 0.000 1.162 163 A HN 0.844 nan 8.150 nan 0.000 0.486 164 Q N 1.082 120.900 119.800 0.030 0.000 2.199 164 Q HA 0.693 5.033 4.340 0.000 0.000 0.232 164 Q C -1.306 174.707 176.000 0.021 0.000 0.969 164 Q CA -0.576 55.242 55.803 0.026 0.000 0.925 164 Q CB 0.962 29.712 28.738 0.021 0.000 1.198 164 Q HN 0.655 nan 8.270 nan 0.000 0.494 165 I N 1.418 121.999 120.570 0.018 0.000 2.608 165 I HA 0.216 4.386 4.170 0.000 0.000 0.295 165 I C 0.070 176.192 176.117 0.008 0.000 1.049 165 I CA -0.444 60.864 61.300 0.014 0.000 1.063 165 I CB 1.846 39.856 38.000 0.016 0.000 1.248 165 I HN 0.611 nan 8.210 nan 0.000 0.424 166 Q N 2.390 122.192 119.800 0.003 0.000 2.363 166 Q HA 0.563 4.903 4.340 0.000 0.000 0.192 166 Q C 0.847 176.845 176.000 -0.005 0.000 0.994 166 Q CA 1.097 56.899 55.803 -0.001 0.000 0.848 166 Q CB -0.053 28.683 28.738 -0.005 0.000 0.987 166 Q HN 0.884 nan 8.270 nan 0.000 0.559 167 G N -1.101 107.694 108.800 -0.008 0.000 3.137 167 G HA2 0.713 4.673 3.960 0.000 0.000 0.196 167 G HA3 0.713 4.673 3.960 0.000 0.000 0.196 167 G C -1.216 173.676 174.900 -0.014 0.000 1.135 167 G CA -0.687 44.406 45.100 -0.013 0.000 0.803 167 G HN 0.092 nan 8.290 nan 0.000 0.619 168 R N -0.864 119.624 120.500 -0.021 0.000 2.734 168 R HA 0.483 4.823 4.340 0.000 0.000 0.271 168 R C -1.554 174.726 176.300 -0.032 0.000 1.021 168 R CA -0.812 55.274 56.100 -0.023 0.000 0.893 168 R CB 2.102 32.383 30.300 -0.032 0.000 1.244 168 R HN 0.337 nan 8.270 nan 0.000 0.464 169 E N 1.085 121.264 120.200 -0.036 0.000 3.582 169 E HA 0.176 4.526 4.350 0.000 0.000 0.217 169 E C 0.784 177.324 176.600 -0.101 0.000 1.092 169 E CA 0.200 56.569 56.400 -0.051 0.000 1.365 169 E CB 0.996 30.685 29.700 -0.019 0.000 1.278 169 E HN 0.995 nan 8.360 nan 0.000 0.439 170 G N 1.846 110.589 108.800 -0.095 0.000 3.781 170 G HA2 -0.415 3.545 3.960 0.000 0.000 0.224 170 G HA3 -0.415 3.545 3.960 0.000 0.000 0.224 170 G C 0.969 175.769 174.900 -0.167 0.000 1.335 170 G CA 1.046 46.076 45.100 -0.116 0.000 1.052 170 G HN 0.428 nan 8.290 nan 0.000 0.598 171 D N -1.251 118.984 120.400 -0.274 0.000 2.463 171 D HA 0.226 4.866 4.640 0.000 0.000 0.237 171 D C 0.714 176.673 176.300 -0.568 0.000 1.013 171 D CA 0.346 54.059 54.000 -0.478 0.000 0.910 171 D CB 0.299 40.690 40.800 -0.681 0.000 1.080 171 D HN 0.365 nan 8.370 nan 0.000 0.498 172 Y N 0.491 120.610 120.300 -0.302 0.000 2.408 172 Y HA 0.392 4.942 4.550 0.000 0.000 0.324 172 Y C 0.287 176.099 175.900 -0.147 0.000 1.302 172 Y CA -1.300 56.650 58.100 -0.249 0.000 1.384 172 Y CB 0.972 39.273 38.460 -0.265 0.000 1.367 172 Y HN -0.364 nan 8.280 nan 0.000 0.525 173 V N 3.129 123.113 119.914 0.117 0.000 2.612 173 V HA 0.425 4.545 4.120 0.000 0.000 0.301 173 V C -0.884 175.219 176.094 0.014 0.000 1.059 173 V CA -0.862 61.463 62.300 0.043 0.000 0.886 173 V CB 0.900 32.751 31.823 0.046 0.000 1.007 173 V HN 0.618 nan 8.190 nan 0.000 0.426 174 I N 7.718 128.286 120.570 -0.005 0.000 2.574 174 I HA 0.182 4.352 4.170 0.000 0.000 0.291 174 I C 0.061 176.175 176.117 -0.005 0.000 1.131 174 I CA 0.639 61.929 61.300 -0.017 0.000 1.352 174 I CB 0.197 38.186 38.000 -0.019 0.000 1.431 174 I HN 0.498 nan 8.210 nan 0.000 0.543 175 L N 7.171 128.393 121.223 -0.003 0.000 2.334 175 L HA 0.553 4.893 4.340 0.000 0.000 0.276 175 L C -0.055 176.818 176.870 0.005 0.000 1.014 175 L CA -0.855 53.989 54.840 0.007 0.000 0.815 175 L CB 1.700 43.769 42.059 0.016 0.000 1.268 175 L HN 0.570 nan 8.230 nan 0.000 0.428 176 R N 4.771 125.277 120.500 0.009 0.000 2.215 176 R HA 0.484 4.824 4.340 0.000 0.000 0.336 176 R C -0.779 175.529 176.300 0.014 0.000 0.996 176 R CA -0.571 55.535 56.100 0.009 0.000 0.847 176 R CB 0.724 31.029 30.300 0.009 0.000 1.127 176 R HN 0.687 nan 8.270 nan 0.000 0.465 177 L N 5.937 127.167 121.223 0.012 0.000 2.456 177 L HA 0.163 4.503 4.340 0.000 0.000 0.246 177 L C -1.453 175.427 176.870 0.016 0.000 1.238 177 L CA -1.624 53.224 54.840 0.014 0.000 0.826 177 L CB 0.279 42.343 42.059 0.009 0.000 1.150 177 L HN 0.548 nan 8.230 nan 0.000 0.514 178 P HA -0.042 nan 4.420 nan 0.000 0.214 178 P C 1.364 178.674 177.300 0.017 0.000 1.162 178 P CA 0.885 63.997 63.100 0.021 0.000 0.871 178 P CB 0.196 31.911 31.700 0.024 0.000 0.783 179 S N -1.375 114.334 115.700 0.015 0.000 2.571 179 S HA 0.013 4.483 4.470 0.000 0.000 0.245 179 S C 1.721 176.328 174.600 0.011 0.000 0.976 179 S CA 1.364 59.572 58.200 0.013 0.000 0.954 179 S CB -1.197 62.009 63.200 0.010 0.000 0.756 179 S HN 0.414 nan 8.310 nan 0.000 0.535 180 G N 1.581 110.388 108.800 0.011 0.000 2.399 180 G HA2 -0.297 3.663 3.960 0.000 0.000 0.216 180 G HA3 -0.297 3.663 3.960 0.000 0.000 0.216 180 G C 0.019 174.923 174.900 0.007 0.000 1.096 180 G CA -0.020 45.085 45.100 0.009 0.000 0.650 180 G HN 0.701 nan 8.290 nan 0.000 0.512 181 E N 2.361 122.565 120.200 0.005 0.000 2.529 181 E HA 0.349 4.699 4.350 0.000 0.000 0.259 181 E C 0.241 176.843 176.600 0.003 0.000 0.966 181 E CA -0.141 56.261 56.400 0.003 0.000 0.937 181 E CB 0.427 30.129 29.700 0.002 0.000 0.923 181 E HN 0.458 nan 8.360 nan 0.000 0.468 182 L N 3.875 125.098 121.223 -0.000 0.000 2.265 182 L HA 0.412 4.752 4.340 0.000 0.000 0.288 182 L C 0.470 177.335 176.870 -0.008 0.000 1.058 182 L CA -0.453 54.385 54.840 -0.004 0.000 0.809 182 L CB 0.705 42.760 42.059 -0.007 0.000 1.179 182 L HN 0.650 nan 8.230 nan 0.000 0.429 183 R N 3.085 123.579 120.500 -0.010 0.000 2.621 183 R HA 0.381 4.721 4.340 0.000 0.000 0.292 183 R C -0.833 175.439 176.300 -0.047 0.000 0.969 183 R CA -0.807 55.284 56.100 -0.014 0.000 0.887 183 R CB 1.888 32.191 30.300 0.005 0.000 1.180 183 R HN 0.502 nan 8.270 nan 0.000 0.450 184 K N 2.276 122.608 120.400 -0.113 0.000 2.350 184 K HA 0.303 4.623 4.320 0.000 0.000 0.279 184 K C -0.866 175.592 176.600 -0.237 0.000 1.027 184 K CA -0.306 55.836 56.287 -0.242 0.000 0.969 184 K CB 1.397 33.564 32.500 -0.555 0.000 0.954 184 K HN 0.220 nan 8.250 nan 0.000 0.474 185 V N 2.182 122.017 119.914 -0.131 0.000 2.733 185 V HA 0.071 4.191 4.120 0.000 0.000 0.306 185 V C -0.450 175.815 176.094 0.283 0.000 1.084 185 V CA -1.035 61.279 62.300 0.023 0.000 0.905 185 V CB 1.450 33.316 31.823 0.071 0.000 1.010 185 V HN 0.823 nan 8.190 nan 0.000 0.424 186 H N 2.315 121.652 119.070 0.445 0.000 3.115 186 H HA 0.115 4.671 4.556 0.000 0.000 0.324 186 H C 1.435 176.893 175.328 0.217 0.000 1.007 186 H CA 1.391 57.747 56.048 0.514 0.000 1.385 186 H CB 1.291 31.265 29.762 0.352 0.000 1.351 186 H HN 0.878 nan 8.280 nan 0.000 0.592 187 G N 3.695 112.621 108.800 0.209 0.000 2.471 187 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 187 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 187 G C 1.324 176.377 174.900 0.255 0.000 1.125 187 G CA 0.315 45.528 45.100 0.188 0.000 0.775 187 G HN 0.619 nan 8.290 nan 0.000 0.548 188 E N 0.345 120.809 120.200 0.440 0.000 2.047 188 E HA -0.064 4.286 4.350 0.000 0.000 0.191 188 E C 1.613 178.251 176.600 0.064 0.000 0.987 188 E CA 0.249 56.745 56.400 0.160 0.000 0.799 188 E CB -0.759 28.901 29.700 -0.066 0.000 0.752 188 E HN 0.377 nan 8.360 nan 0.000 0.449 189 C N 2.644 122.004 119.300 0.100 0.000 2.334 189 C HA -0.089 4.371 4.460 0.000 0.000 0.395 189 C C 0.990 176.052 174.990 0.120 0.000 1.507 189 C CA -0.748 58.330 59.018 0.101 0.000 1.494 189 C CB -1.886 25.933 27.740 0.131 0.000 2.509 189 C HN 0.120 nan 8.230 nan 0.000 0.599 190 Y N 1.251 121.584 120.300 0.056 0.000 2.299 190 Y HA 0.479 5.029 4.550 0.000 0.000 0.335 190 Y C 0.677 176.632 175.900 0.092 0.000 1.287 190 Y CA 0.999 59.161 58.100 0.104 0.000 1.424 190 Y CB 0.598 39.202 38.460 0.239 0.000 1.326 190 Y HN 0.968 nan 8.280 nan 0.000 0.567 191 A N 0.842 123.751 122.820 0.149 0.000 2.605 191 A HA 0.513 4.833 4.320 0.000 0.000 0.294 191 A C -1.285 176.323 177.584 0.039 0.000 1.062 191 A CA -0.593 51.483 52.037 0.066 0.000 0.682 191 A CB 1.376 20.387 19.000 0.018 0.000 1.278 191 A HN 0.505 nan 8.150 nan 0.000 0.410 192 T N 1.106 115.613 114.554 -0.079 0.000 2.809 192 T HA 0.478 4.828 4.350 0.000 0.000 0.296 192 T C -0.284 174.384 174.700 -0.053 0.000 1.015 192 T CA -0.122 61.928 62.100 -0.083 0.000 0.954 192 T CB 0.400 69.197 68.868 -0.118 0.000 0.950 192 T HN 1.828 nan 8.240 nan 0.000 0.450 193 V N 5.965 125.931 119.914 0.086 0.000 2.644 193 V HA 0.527 4.647 4.120 0.000 0.000 0.305 193 V C 0.729 176.988 176.094 0.274 0.000 1.053 193 V CA 1.965 64.354 62.300 0.148 0.000 1.186 193 V CB -0.358 31.526 31.823 0.102 0.000 0.895 193 V HN 1.412 nan 8.190 nan 0.000 0.490 194 G N 3.997 112.954 108.800 0.263 0.000 2.357 194 G HA2 0.495 4.455 3.960 0.000 0.000 0.643 194 G HA3 0.495 4.455 3.960 0.000 0.000 0.643 194 G C -0.601 174.356 174.900 0.094 0.000 1.358 194 G CA -0.325 44.877 45.100 0.170 0.000 0.986 194 G HN 1.891 nan 8.290 nan 0.000 0.620 195 A N -0.431 122.355 122.820 -0.057 0.000 2.327 195 A HA 0.691 5.011 4.320 0.000 0.000 0.283 195 A C 1.598 179.033 177.584 -0.250 0.000 1.127 195 A CA 0.351 52.339 52.037 -0.082 0.000 0.810 195 A CB 1.176 20.151 19.000 -0.042 0.000 1.066 195 A HN 1.800 nan 8.150 nan 0.000 0.492 196 V N 2.137 121.950 119.914 -0.167 0.000 2.828 196 V HA 0.076 4.196 4.120 0.000 0.000 0.260 196 V C 1.537 177.545 176.094 -0.143 0.000 1.101 196 V CA 1.470 63.660 62.300 -0.185 0.000 1.123 196 V CB -2.301 29.510 31.823 -0.021 0.000 0.704 196 V HN 1.960 nan 8.190 nan 0.000 0.493 197 G N 0.432 109.170 108.800 -0.103 0.000 2.787 197 G HA2 -0.274 3.686 3.960 0.000 0.000 0.685 197 G HA3 -0.274 3.686 3.960 0.000 0.000 0.685 197 G C -0.003 174.872 174.900 -0.041 0.000 1.437 197 G CA 0.059 45.118 45.100 -0.069 0.000 0.872 197 G HN 1.119 nan 8.290 nan 0.000 0.566 198 N N -1.268 117.416 118.700 -0.028 0.000 2.573 198 N HA 0.007 4.747 4.740 0.000 0.000 0.280 198 N C 1.215 176.736 175.510 0.019 0.000 1.187 198 N CA 1.007 54.049 53.050 -0.013 0.000 0.717 198 N CB -0.915 37.552 38.487 -0.033 0.000 0.899 198 N HN 2.025 nan 8.380 nan 0.000 0.546 199 A N 2.322 125.157 122.820 0.025 0.000 1.943 199 A HA -0.046 4.274 4.320 0.000 0.000 0.213 199 A C 1.617 179.241 177.584 0.066 0.000 1.181 199 A CA 1.191 53.254 52.037 0.043 0.000 0.653 199 A CB -0.041 18.974 19.000 0.025 0.000 0.833 199 A HN 0.709 nan 8.150 nan 0.000 0.451 200 D N -0.485 119.943 120.400 0.047 0.000 2.244 200 D HA -0.277 4.363 4.640 0.000 0.000 0.197 200 D C 1.485 177.820 176.300 0.058 0.000 1.006 200 D CA 2.018 56.043 54.000 0.042 0.000 0.888 200 D CB -0.372 40.445 40.800 0.029 0.000 0.912 200 D HN 0.720 nan 8.370 nan 0.000 0.452 201 H N 1.801 120.870 119.070 -0.001 0.000 2.289 201 H HA -0.180 4.376 4.556 0.000 0.000 0.294 201 H C 1.907 177.246 175.328 0.019 0.000 1.095 201 H CA 2.645 58.698 56.048 0.009 0.000 1.256 201 H CB -0.080 29.685 29.762 0.006 0.000 1.359 201 H HN 0.215 nan 8.280 nan 0.000 0.487 202 K N -0.323 120.105 120.400 0.046 0.000 2.520 202 K HA -0.172 4.148 4.320 0.000 0.000 0.198 202 K C 1.186 177.751 176.600 -0.058 0.000 1.045 202 K CA 1.622 57.905 56.287 -0.007 0.000 0.934 202 K CB -0.003 32.519 32.500 0.038 0.000 0.766 202 K HN 0.366 nan 8.250 nan 0.000 0.483 203 N N 1.791 120.450 118.700 -0.070 0.000 2.433 203 N HA 0.078 4.818 4.740 0.000 0.000 0.213 203 N C 0.829 176.294 175.510 -0.074 0.000 1.032 203 N CA 0.503 53.523 53.050 -0.050 0.000 1.047 203 N CB -0.294 38.184 38.487 -0.014 0.000 1.293 203 N HN 0.350 nan 8.380 nan 0.000 0.524 204 I N 1.002 121.529 120.570 -0.070 0.000 2.760 204 I HA -0.204 3.966 4.170 0.000 0.000 0.143 204 I C -0.902 175.196 176.117 -0.032 0.000 0.888 204 I CA 0.047 61.322 61.300 -0.043 0.000 2.757 204 I CB -0.312 37.637 38.000 -0.085 0.000 0.578 204 I HN -0.221 nan 8.210 nan 0.000 0.352 205 V N 7.900 127.828 119.914 0.023 0.000 2.294 205 V HA 0.207 4.327 4.120 0.000 0.000 0.272 205 V C 1.221 177.331 176.094 0.026 0.000 1.027 205 V CA -0.539 61.774 62.300 0.022 0.000 0.823 205 V CB 0.829 32.687 31.823 0.059 0.000 1.030 205 V HN 0.893 nan 8.190 nan 0.000 0.457 206 L N 3.718 124.935 121.223 -0.009 0.000 2.013 206 L HA -0.154 4.186 4.340 0.000 0.000 0.239 206 L C 1.678 178.513 176.870 -0.057 0.000 1.100 206 L CA 2.770 57.589 54.840 -0.035 0.000 0.826 206 L CB -0.486 41.539 42.059 -0.056 0.000 0.921 206 L HN 0.989 nan 8.230 nan 0.000 0.445 207 G N -1.486 107.284 108.800 -0.051 0.000 2.545 207 G HA2 -0.188 3.772 3.960 0.000 0.000 0.211 207 G HA3 -0.188 3.772 3.960 0.000 0.000 0.211 207 G C -0.703 174.144 174.900 -0.087 0.000 1.167 207 G CA -0.049 45.023 45.100 -0.048 0.000 1.151 207 G HN 0.510 nan 8.290 nan 0.000 0.581 208 K N 0.804 121.128 120.400 -0.127 0.000 2.414 208 K HA 0.602 4.922 4.320 0.000 0.000 0.272 208 K C 1.584 178.077 176.600 -0.178 0.000 0.993 208 K CA 0.708 56.915 56.287 -0.133 0.000 0.964 208 K CB 1.160 33.575 32.500 -0.142 0.000 0.925 208 K HN 1.563 nan 8.250 nan 0.000 0.487 209 A N 3.733 126.476 122.820 -0.129 0.000 1.971 209 A HA -0.162 4.158 4.320 0.000 0.000 0.222 209 A C 1.420 178.889 177.584 -0.191 0.000 1.182 209 A CA 1.932 53.895 52.037 -0.124 0.000 0.649 209 A CB -1.419 17.538 19.000 -0.071 0.000 0.818 209 A HN 0.968 nan 8.150 nan 0.000 0.458 210 G N -3.122 105.529 108.800 -0.248 0.000 2.527 210 G HA2 0.266 4.226 3.960 0.000 0.000 0.279 210 G HA3 0.266 4.226 3.960 0.000 0.000 0.279 210 G C 0.659 175.071 174.900 -0.814 0.000 1.374 210 G CA 0.899 45.757 45.100 -0.405 0.000 1.053 210 G HN 0.881 nan 8.290 nan 0.000 0.539 211 R N -1.979 117.378 120.500 -1.906 0.000 1.619 211 R HA -0.316 4.024 4.340 0.000 0.000 0.059 211 R C 2.352 178.368 176.300 -0.473 0.000 0.951 211 R CA 3.055 58.241 56.100 -1.523 0.000 1.904 211 R CB -1.869 27.847 30.300 -0.974 0.000 0.286 211 R HN 0.888 nan 8.270 nan 0.000 0.719 212 S N -0.105 115.410 115.700 -0.308 0.000 2.409 212 S HA -0.279 4.191 4.470 0.000 0.000 0.237 212 S C 1.788 176.368 174.600 -0.033 0.000 1.060 212 S CA 1.961 60.095 58.200 -0.111 0.000 1.052 212 S CB -0.242 62.898 63.200 -0.101 0.000 0.871 212 S HN 0.435 nan 8.310 nan 0.000 0.465 213 R N 0.317 120.773 120.500 -0.074 0.000 2.064 213 R HA -0.026 4.314 4.340 0.000 0.000 0.228 213 R C 2.041 178.480 176.300 0.232 0.000 1.144 213 R CA 1.540 57.685 56.100 0.075 0.000 0.932 213 R CB -1.562 28.794 30.300 0.094 0.000 0.833 213 R HN 0.566 nan 8.270 nan 0.000 0.429 214 W N 1.395 122.745 121.300 0.083 0.000 2.256 214 W HA -0.198 4.462 4.660 0.000 0.000 0.311 214 W C 1.302 177.893 176.519 0.120 0.000 1.258 214 W CA 0.650 58.060 57.345 0.108 0.000 1.269 214 W CB -1.192 28.329 29.460 0.101 0.000 1.134 214 W HN 0.052 nan 8.180 nan 0.000 0.518 215 L N 1.039 122.459 121.223 0.327 0.000 2.821 215 L HA 0.247 4.587 4.340 0.000 0.000 0.239 215 L C 1.760 178.738 176.870 0.179 0.000 1.391 215 L CA 0.268 55.248 54.840 0.232 0.000 1.231 215 L CB -1.160 41.007 42.059 0.180 0.000 1.598 215 L HN 0.175 nan 8.230 nan 0.000 0.428 216 G N 0.815 109.726 108.800 0.185 0.000 2.429 216 G HA2 -0.346 3.614 3.960 0.000 0.000 0.314 216 G HA3 -0.346 3.614 3.960 0.000 0.000 0.314 216 G C 0.605 175.582 174.900 0.128 0.000 0.957 216 G CA 0.451 45.637 45.100 0.145 0.000 0.806 216 G HN 0.545 nan 8.290 nan 0.000 0.511 217 R N 0.193 120.767 120.500 0.124 0.000 2.229 217 R HA 0.349 4.689 4.340 0.000 0.000 0.332 217 R C 0.580 176.945 176.300 0.107 0.000 0.989 217 R CA -0.867 55.298 56.100 0.109 0.000 0.842 217 R CB 0.866 31.217 30.300 0.085 0.000 1.119 217 R HN 0.076 nan 8.270 nan 0.000 0.456 218 R N 2.753 123.337 120.500 0.140 0.000 2.649 218 R HA 0.301 4.641 4.340 0.000 0.000 0.270 218 R C -1.860 174.509 176.300 0.115 0.000 1.105 218 R CA -1.745 54.450 56.100 0.158 0.000 1.193 218 R CB 0.053 30.501 30.300 0.246 0.000 1.120 218 R HN 0.483 nan 8.270 nan 0.000 0.561 219 P HA 0.069 nan 4.420 nan 0.000 0.272 219 P C -0.975 176.282 177.300 -0.072 0.000 1.230 219 P CA 0.134 63.255 63.100 0.036 0.000 0.788 219 P CB 0.674 32.414 31.700 0.066 0.000 0.949 220 H N 0.250 119.097 119.070 -0.372 0.000 2.970 220 H HA 0.353 4.910 4.556 0.000 0.000 0.315 220 H C -0.496 174.600 175.328 -0.387 0.000 0.992 220 H CA -1.097 54.449 56.048 -0.837 0.000 1.363 220 H CB 1.450 30.695 29.762 -0.861 0.000 1.532 220 H HN 0.245 nan 8.280 nan 0.000 0.514 221 V N 5.670 125.639 119.914 0.093 0.000 2.637 221 V HA 0.189 4.309 4.120 0.000 0.000 0.296 221 V C 0.190 176.293 176.094 0.016 0.000 1.046 221 V CA -0.276 62.074 62.300 0.082 0.000 1.066 221 V CB 0.486 32.404 31.823 0.159 0.000 0.968 221 V HN 0.835 nan 8.190 nan 0.000 0.483 222 R N 5.939 126.374 120.500 -0.109 0.000 3.247 222 R HA 0.278 4.618 4.340 0.000 0.000 0.212 222 R C 1.699 177.921 176.300 -0.130 0.000 1.604 222 R CA 0.457 56.455 56.100 -0.170 0.000 1.279 222 R CB -0.328 29.876 30.300 -0.161 0.000 1.277 222 R HN 1.140 nan 8.270 nan 0.000 0.669 223 G N 3.060 111.795 108.800 -0.109 0.000 3.359 223 G HA2 -0.495 3.466 3.960 0.000 0.000 0.338 223 G HA3 -0.495 3.466 3.960 0.000 0.000 0.338 223 G C 1.140 175.897 174.900 -0.239 0.000 1.486 223 G CA 1.164 46.120 45.100 -0.240 0.000 1.570 223 G HN 0.683 nan 8.290 nan 0.000 1.093 224 A N 0.558 123.212 122.820 -0.276 0.000 1.992 224 A HA 0.418 4.738 4.320 0.000 0.000 0.203 224 A C 1.970 179.517 177.584 -0.062 0.000 1.420 224 A CA 1.908 53.882 52.037 -0.104 0.000 1.302 224 A CB -0.773 18.207 19.000 -0.034 0.000 0.726 224 A HN 1.696 nan 8.150 nan 0.000 0.565 225 A N -1.425 121.364 122.820 -0.051 0.000 2.456 225 A HA 0.561 4.881 4.320 0.000 0.000 0.237 225 A C 0.695 178.273 177.584 -0.009 0.000 1.217 225 A CA -0.136 51.884 52.037 -0.028 0.000 0.962 225 A CB 0.101 19.086 19.000 -0.026 0.000 1.079 225 A HN 0.501 nan 8.150 nan 0.000 0.536 226 M N 0.335 119.934 119.600 -0.002 0.000 2.513 226 M HA 0.350 4.830 4.480 0.000 0.000 0.291 226 M C -0.580 175.731 176.300 0.017 0.000 1.190 226 M CA -0.613 54.697 55.300 0.017 0.000 0.960 226 M CB 0.620 33.243 32.600 0.039 0.000 1.517 226 M HN 0.173 nan 8.290 nan 0.000 0.499 227 N N 0.261 118.970 118.700 0.016 0.000 2.492 227 N HA 0.326 5.066 4.740 0.000 0.000 0.289 227 N C -2.169 173.351 175.510 0.017 0.000 1.133 227 N CA -1.314 51.743 53.050 0.012 0.000 0.961 227 N CB 0.369 38.859 38.487 0.004 0.000 1.186 227 N HN 0.259 nan 8.380 nan 0.000 0.493 228 P HA -0.355 nan 4.420 nan 0.000 0.236 228 P C 1.173 178.475 177.300 0.003 0.000 1.136 228 P CA 1.747 64.855 63.100 0.014 0.000 0.948 228 P CB 0.041 31.744 31.700 0.005 0.000 0.766 229 V N -3.164 116.745 119.914 -0.007 0.000 2.256 229 V HA -0.185 3.935 4.120 0.000 0.000 0.240 229 V C 1.928 177.995 176.094 -0.045 0.000 1.036 229 V CA 2.208 64.492 62.300 -0.026 0.000 1.008 229 V CB -1.597 30.211 31.823 -0.025 0.000 0.648 229 V HN 0.003 nan 8.190 nan 0.000 0.453 230 D N -0.115 120.267 120.400 -0.030 0.000 2.154 230 D HA -0.194 4.446 4.640 0.000 0.000 0.190 230 D C 0.974 177.239 176.300 -0.058 0.000 1.003 230 D CA 2.361 56.337 54.000 -0.041 0.000 0.849 230 D CB -0.227 40.574 40.800 0.001 0.000 0.942 230 D HN 0.656 nan 8.370 nan 0.000 0.446 231 H N -1.851 117.158 119.070 -0.101 0.000 2.996 231 H HA 0.194 4.750 4.556 0.000 0.000 0.368 231 H C -2.148 173.144 175.328 -0.060 0.000 1.185 231 H CA -1.509 54.465 56.048 -0.123 0.000 1.160 231 H CB 2.544 32.239 29.762 -0.111 0.000 1.820 231 H HN -0.300 nan 8.280 nan 0.000 0.547 232 P HA 0.016 nan 4.420 nan 0.000 0.237 232 P C -0.020 177.484 177.300 0.339 0.000 1.178 232 P CA 0.689 63.891 63.100 0.171 0.000 0.766 232 P CB 0.012 31.748 31.700 0.060 0.000 0.876 233 H N 0.253 119.533 119.070 0.350 0.000 2.722 233 H HA 0.188 4.744 4.556 0.000 0.000 0.328 233 H C 1.035 176.340 175.328 -0.040 0.000 1.067 233 H CA -0.671 55.383 56.048 0.009 0.000 1.447 233 H CB 0.449 30.012 29.762 -0.332 0.000 1.469 233 H HN 0.052 nan 8.280 nan 0.000 0.544 234 G N 3.367 112.143 108.800 -0.040 0.000 2.020 234 G HA2 -0.283 3.677 3.960 0.000 0.000 0.237 234 G HA3 -0.283 3.677 3.960 0.000 0.000 0.237 234 G C 1.145 176.037 174.900 -0.013 0.000 0.652 234 G CA 0.584 45.655 45.100 -0.050 0.000 1.014 234 G HN 0.889 nan 8.290 nan 0.000 0.383 235 G N 1.720 110.525 108.800 0.008 0.000 2.404 235 G HA2 0.286 4.246 3.960 0.000 0.000 0.214 235 G HA3 0.286 4.246 3.960 0.000 0.000 0.214 235 G C 1.364 176.262 174.900 -0.004 0.000 1.189 235 G CA 0.715 45.821 45.100 0.010 0.000 0.789 235 G HN 1.217 nan 8.290 nan 0.000 0.533 236 G N -0.265 108.531 108.800 -0.007 0.000 2.583 236 G HA2 0.386 4.346 3.960 0.000 0.000 0.230 236 G HA3 0.386 4.346 3.960 0.000 0.000 0.230 236 G C -0.192 174.699 174.900 -0.015 0.000 1.249 236 G CA 0.081 45.175 45.100 -0.011 0.000 0.857 236 G HN 0.336 nan 8.290 nan 0.000 0.569 237 E N -1.078 119.114 120.200 -0.014 0.000 2.442 237 E HA 0.605 4.955 4.350 0.000 0.000 0.271 237 E C -0.014 176.576 176.600 -0.016 0.000 1.002 237 E CA -0.219 56.171 56.400 -0.016 0.000 0.864 237 E CB 2.049 31.740 29.700 -0.015 0.000 1.573 237 E HN 1.360 nan 8.360 nan 0.000 0.456 238 G N 1.581 110.371 108.800 -0.017 0.000 2.565 238 G HA2 -0.080 3.880 3.960 0.000 0.000 0.156 238 G HA3 -0.080 3.880 3.960 0.000 0.000 0.156 238 G C -0.421 174.467 174.900 -0.020 0.000 1.074 238 G CA -0.371 44.720 45.100 -0.016 0.000 0.804 238 G HN 0.305 nan 8.290 nan 0.000 0.496 239 R N -2.041 118.446 120.500 -0.022 0.000 1.324 239 R HA 0.002 4.342 4.340 0.000 0.000 0.410 239 R C 0.496 176.776 176.300 -0.033 0.000 1.331 239 R CA 1.234 57.318 56.100 -0.027 0.000 1.209 239 R CB -1.347 28.937 30.300 -0.026 0.000 3.484 239 R HN 2.042 nan 8.270 nan 0.000 0.489 240 A N 5.527 128.323 122.820 -0.040 0.000 2.248 240 A HA 0.851 5.171 4.320 0.000 0.000 0.316 240 A C -1.512 176.035 177.584 -0.061 0.000 1.101 240 A CA -0.568 51.439 52.037 -0.050 0.000 0.875 240 A CB 0.906 19.872 19.000 -0.058 0.000 1.207 240 A HN 0.580 nan 8.150 nan 0.000 0.504 241 P HA 0.389 nan 4.420 nan 0.000 0.362 241 P C 0.123 177.351 177.300 -0.120 0.000 1.654 241 P CA -0.369 62.683 63.100 -0.080 0.000 1.538 241 P CB 0.668 32.333 31.700 -0.059 0.000 1.859 242 R N -0.302 120.097 120.500 -0.168 0.000 3.957 242 R HA -0.191 4.149 4.340 0.000 0.000 0.247 242 R C 1.066 177.251 176.300 -0.192 0.000 0.383 242 R CA 2.121 58.047 56.100 -0.291 0.000 0.955 242 R CB -2.130 27.945 30.300 -0.374 0.000 0.946 242 R HN 0.391 nan 8.270 nan 0.000 0.580 243 G N 0.725 109.429 108.800 -0.160 0.000 2.870 243 G HA2 -0.012 3.948 3.960 0.000 0.000 0.216 243 G HA3 -0.012 3.948 3.960 0.000 0.000 0.216 243 G C -0.450 174.405 174.900 -0.076 0.000 0.973 243 G CA 0.508 45.553 45.100 -0.092 0.000 0.807 243 G HN 0.607 nan 8.290 nan 0.000 0.573 244 R N -0.074 120.364 120.500 -0.103 0.000 1.041 244 R HA -0.102 4.238 4.340 0.000 0.000 0.426 244 R C -3.054 173.235 176.300 -0.019 0.000 1.363 244 R CA 0.872 56.939 56.100 -0.055 0.000 1.277 244 R CB -1.139 29.143 30.300 -0.030 0.000 3.597 244 R HN 0.314 nan 8.270 nan 0.000 0.505 245 P HA 0.407 nan 4.420 nan 0.000 0.298 245 P C -2.699 174.640 177.300 0.065 0.000 1.334 245 P CA -2.056 61.058 63.100 0.024 0.000 0.942 245 P CB 1.525 33.251 31.700 0.043 0.000 1.162 246 P HA 0.106 nan 4.420 nan 0.000 0.252 246 P C -0.708 176.749 177.300 0.262 0.000 1.136 246 P CA 1.280 64.496 63.100 0.192 0.000 0.778 246 P CB -0.438 31.335 31.700 0.123 0.000 0.722 247 A N 2.904 125.991 122.820 0.445 0.000 2.572 247 A HA 0.637 4.957 4.320 0.000 0.000 0.295 247 A C 0.030 177.530 177.584 -0.140 0.000 1.072 247 A CA -0.497 51.604 52.037 0.107 0.000 0.691 247 A CB 1.115 20.169 19.000 0.090 0.000 1.291 247 A HN 0.425 nan 8.150 nan 0.000 0.404 248 S N 1.270 116.714 115.700 -0.426 0.000 2.584 248 S HA 0.336 4.806 4.470 0.000 0.000 0.270 248 S C -1.812 172.427 174.600 -0.601 0.000 1.346 248 S CA -0.341 57.518 58.200 -0.568 0.000 1.018 248 S CB 0.272 62.683 63.200 -1.316 0.000 0.899 248 S HN 0.388 nan 8.310 nan 0.000 0.542 249 P HA -0.119 nan 4.420 nan 0.000 0.218 249 P C 0.825 177.530 177.300 -0.991 0.000 1.146 249 P CA 1.538 63.804 63.100 -1.389 0.000 0.820 249 P CB -0.016 30.871 31.700 -1.354 0.000 0.778 250 W N -2.372 118.622 121.300 -0.510 0.000 2.704 250 W HA 0.285 4.945 4.660 0.000 0.000 0.266 250 W C 1.624 177.994 176.519 -0.249 0.000 1.266 250 W CA 1.040 58.218 57.345 -0.278 0.000 1.377 250 W CB -0.156 29.292 29.460 -0.020 0.000 1.082 250 W HN 0.128 nan 8.180 nan 0.000 0.608 251 G N -0.511 108.172 108.800 -0.196 0.000 3.465 251 G HA2 -0.176 3.784 3.960 0.000 0.000 0.196 251 G HA3 -0.176 3.784 3.960 0.000 0.000 0.196 251 G C -0.030 174.857 174.900 -0.021 0.000 1.170 251 G CA -0.327 44.734 45.100 -0.065 0.000 0.887 251 G HN 0.088 nan 8.290 nan 0.000 0.444 252 W N 3.263 124.633 121.300 0.118 0.000 2.343 252 W HA 0.510 5.170 4.660 0.000 0.000 0.337 252 W C 0.243 176.823 176.519 0.100 0.000 1.320 252 W CA -0.408 56.989 57.345 0.086 0.000 1.290 252 W CB -0.342 29.152 29.460 0.058 0.000 1.206 252 W HN 0.372 nan 8.180 nan 0.000 0.565 253 Q N 1.363 121.327 119.800 0.274 0.000 2.479 253 Q HA -0.015 4.325 4.340 0.000 0.000 0.267 253 Q C 0.860 177.032 176.000 0.288 0.000 1.071 253 Q CA 0.807 56.727 55.803 0.196 0.000 0.935 253 Q CB 0.524 29.360 28.738 0.163 0.000 1.295 253 Q HN 0.596 nan 8.270 nan 0.000 0.476 254 T N -0.438 114.237 114.554 0.202 0.000 3.170 254 T HA 0.125 4.475 4.350 0.000 0.000 0.288 254 T C 0.407 175.218 174.700 0.185 0.000 0.992 254 T CA -0.296 61.955 62.100 0.252 0.000 0.909 254 T CB 0.248 69.212 68.868 0.160 0.000 1.133 254 T HN 0.505 nan 8.240 nan 0.000 0.530 255 K N -0.436 120.051 120.400 0.144 0.000 2.374 255 K HA 0.581 4.901 4.320 0.000 0.000 0.196 255 K C 1.413 178.067 176.600 0.090 0.000 1.023 255 K CA 0.828 57.179 56.287 0.106 0.000 1.103 255 K CB 0.242 32.793 32.500 0.084 0.000 0.848 255 K HN 0.208 nan 8.250 nan 0.000 0.528 256 G N 0.211 109.071 108.800 0.100 0.000 4.094 256 G HA2 0.000 3.960 3.960 0.000 0.000 0.177 256 G HA3 0.000 3.960 3.960 0.000 0.000 0.177 256 G C -0.596 174.347 174.900 0.072 0.000 1.135 256 G CA -0.305 44.840 45.100 0.075 0.000 0.922 256 G HN 0.182 nan 8.290 nan 0.000 0.533 257 L N 2.684 123.960 121.223 0.088 0.000 2.706 257 L HA 0.167 4.507 4.340 0.000 0.000 0.282 257 L C 0.061 176.961 176.870 0.050 0.000 1.219 257 L CA 0.241 55.127 54.840 0.076 0.000 0.935 257 L CB 0.292 42.418 42.059 0.111 0.000 1.204 257 L HN 0.071 nan 8.230 nan 0.000 0.491 258 K N 3.831 124.245 120.400 0.023 0.000 2.298 258 K HA 0.069 4.389 4.320 0.000 0.000 0.280 258 K C 0.607 177.187 176.600 -0.034 0.000 1.032 258 K CA -0.077 56.209 56.287 -0.003 0.000 0.958 258 K CB 1.472 33.970 32.500 -0.004 0.000 0.978 258 K HN 0.672 nan 8.250 nan 0.000 0.472 259 T N 1.892 116.406 114.554 -0.067 0.000 3.034 259 T HA -0.008 4.342 4.350 0.000 0.000 0.248 259 T C 0.511 175.148 174.700 -0.105 0.000 1.040 259 T CA 0.043 62.072 62.100 -0.120 0.000 1.107 259 T CB 0.169 68.912 68.868 -0.207 0.000 0.932 259 T HN 0.535 nan 8.240 nan 0.000 0.474 260 R N 2.960 123.412 120.500 -0.080 0.000 2.474 260 R HA -0.060 4.280 4.340 0.000 0.000 0.290 260 R C 0.144 176.404 176.300 -0.067 0.000 0.918 260 R CA 0.298 56.356 56.100 -0.071 0.000 1.130 260 R CB 0.259 30.528 30.300 -0.051 0.000 0.881 260 R HN 0.376 nan 8.270 nan 0.000 0.416 261 K N 4.210 124.566 120.400 -0.072 0.000 2.448 261 K HA -0.057 4.263 4.320 0.000 0.000 0.278 261 K C 0.591 177.162 176.600 -0.048 0.000 1.009 261 K CA -0.591 55.658 56.287 -0.064 0.000 0.995 261 K CB 0.865 33.325 32.500 -0.067 0.000 0.917 261 K HN 0.524 nan 8.250 nan 0.000 0.481 262 R N 2.558 123.034 120.500 -0.040 0.000 2.441 262 R HA -0.197 4.143 4.340 0.000 0.000 0.164 262 R C 1.138 177.420 176.300 -0.029 0.000 0.734 262 R CA 2.330 58.412 56.100 -0.030 0.000 1.129 262 R CB -0.527 29.759 30.300 -0.024 0.000 0.574 262 R HN 0.874 nan 8.270 nan 0.000 0.555 263 R N 1.420 121.904 120.500 -0.026 0.000 2.495 263 R HA -0.150 4.190 4.340 0.000 0.000 0.229 263 R C 0.353 176.633 176.300 -0.034 0.000 1.179 263 R CA 0.638 56.723 56.100 -0.025 0.000 1.105 263 R CB -0.956 29.331 30.300 -0.023 0.000 0.809 263 R HN 0.268 nan 8.270 nan 0.000 0.495 264 K N 2.374 122.749 120.400 -0.042 0.000 2.550 264 K HA -0.060 4.260 4.320 0.000 0.000 0.280 264 K C -1.318 175.242 176.600 -0.066 0.000 0.987 264 K CA -0.810 55.443 56.287 -0.056 0.000 1.048 264 K CB 0.710 33.173 32.500 -0.061 0.000 0.879 264 K HN -0.149 nan 8.250 nan 0.000 0.491 265 P HA -0.082 nan 4.420 nan 0.000 0.206 265 P C -0.240 176.947 177.300 -0.188 0.000 1.212 265 P CA 0.575 63.604 63.100 -0.119 0.000 0.919 265 P CB -0.213 31.412 31.700 -0.126 0.000 0.755 266 S N 0.760 116.313 115.700 -0.245 0.000 3.052 266 S HA 0.116 4.586 4.470 0.000 0.000 0.346 266 S C 0.364 174.849 174.600 -0.191 0.000 0.885 266 S CA 0.389 58.394 58.200 -0.325 0.000 2.087 266 S CB -1.296 61.771 63.200 -0.221 0.000 1.245 266 S HN 0.286 nan 8.310 nan 0.000 0.677 267 S N 1.261 116.867 115.700 -0.157 0.000 2.755 267 S HA 0.540 5.010 4.470 0.000 0.000 0.286 267 S C 0.381 175.085 174.600 0.173 0.000 1.207 267 S CA -1.401 56.803 58.200 0.007 0.000 0.892 267 S CB 0.661 63.857 63.200 -0.007 0.000 1.240 267 S HN 0.555 nan 8.310 nan 0.000 0.525 268 R N -0.875 119.722 120.500 0.162 0.000 4.024 268 R HA -0.210 4.130 4.340 0.000 0.000 0.372 268 R C -0.320 176.151 176.300 0.285 0.000 1.192 268 R CA 1.762 57.984 56.100 0.204 0.000 1.183 268 R CB -1.510 28.932 30.300 0.237 0.000 1.672 268 R HN 0.452 nan 8.270 nan 0.000 0.571 269 F N -0.208 119.689 119.950 -0.089 0.000 2.688 269 F HA 0.343 4.870 4.527 0.000 0.000 0.310 269 F C 0.227 175.958 175.800 -0.115 0.000 1.098 269 F CA -0.826 57.083 58.000 -0.151 0.000 1.228 269 F CB 0.711 39.594 39.000 -0.195 0.000 1.042 269 F HN -0.074 nan 8.300 nan 0.000 0.557 270 I N -1.346 119.282 120.570 0.096 0.000 2.865 270 I HA 0.691 4.861 4.170 0.000 0.000 0.302 270 I C -1.157 174.971 176.117 0.017 0.000 1.140 270 I CA -2.162 59.161 61.300 0.038 0.000 1.021 270 I CB 1.928 39.949 38.000 0.035 0.000 1.233 270 I HN -0.121 nan 8.210 nan 0.000 0.427 271 I N 3.349 123.923 120.570 0.005 0.000 2.590 271 I HA 0.802 4.972 4.170 0.000 0.000 0.283 271 I C 0.275 176.393 176.117 0.001 0.000 1.154 271 I CA -0.359 60.942 61.300 0.002 0.000 1.067 271 I CB 1.086 39.083 38.000 -0.005 0.000 1.243 271 I HN 1.204 nan 8.210 nan 0.000 0.451 272 A N 3.217 126.038 122.820 0.003 0.000 5.197 272 A HA 0.343 4.663 4.320 0.000 0.000 0.455 272 A C 0.348 177.934 177.584 0.003 0.000 1.860 272 A CA 1.236 53.275 52.037 0.003 0.000 1.705 272 A CB -0.721 18.281 19.000 0.003 0.000 1.857 272 A HN 2.263 nan 8.150 nan 0.000 0.554 273 R N 0.000 120.502 120.500 0.003 0.000 2.786 273 R HA 0.000 4.340 4.340 0.000 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535